data_25488 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25488 _Entry.Title ; NMR Solution Structure of the PRO Form of Human Matrilysin (proMMP-7) in Complex with Zwitterionic Membrane ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-12 _Entry.Accession_date 2015-02-12 _Entry.Last_release_date 2015-11-16 _Entry.Original_release_date 2015-11-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Stephen Prior . H. . . 25488 2 'Van Doren' Steven . R. . . 25488 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25488 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID hydrolase . 25488 'membrane-bound form' . 25488 metalloenzyme . 25488 zwitterionic . 25488 zymogen . 25488 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25488 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 25488 '15N chemical shifts' 223 25488 '1H chemical shifts' 1218 25488 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-11-16 . original BMRB . 25488 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25485 'Solution structure of uncomplexed form' 25488 BMRB 25489 'PRO Form of Human Matrilysin (proMMP-7) in Complex with Anionic Membrane' 25488 BMRB 2MZH 'BMRB entry-tracking system' 25488 PDB 2MZE 'Solution structure of uncomplexed form' 25488 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25488 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26439767 _Citation.Full_citation . _Citation.Title ; Charge-Triggered Membrane Insertion of Matrix Metalloproteinase-7, Supporter of Innate Immunity and Tumors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2099 _Citation.Page_last 2110 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Stephen Prior . H. . . 25488 1 2 Yan Fulcher . G. . . 25488 1 3 Rama Koppisetti . K. . . 25488 1 4 A. Jurkevich . . . . 25488 1 5 Steven 'Van Doren' . R. . . 25488 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25488 _Assembly.ID 1 _Assembly.Name 'PRO Form of Human Matrilysin (proMMP-7) in Complex with Zwitterionic Membrane' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25488 1 2 'CALCIUM ION_1' 2 $entity_CA B . no native no no . . . 25488 1 3 'ZINC ION_1' 3 $entity_ZN C . no native no no . . . 25488 1 4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE_1 4 $entity_PX4 D . no native no no . . . 25488 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 ASP 72 72 OD2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 2 coordinate single . 1 . 1 ASP 146 146 OD1 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 3 coordinate single . 1 . 1 ASP 146 146 OD2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 4 coordinate single . 1 . 1 ASP 72 72 OD1 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 5 coordinate single . 1 . 1 ASP 174 174 OD2 . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 6 coordinate single . 1 . 1 ASP 151 151 OD2 . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 7 coordinate single . 1 . 1 GLY 154 154 O . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 8 coordinate single . 1 . 1 GLU 177 177 OE1 . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 9 coordinate single . 1 . 1 HIS 159 159 NE2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 10 coordinate single . 1 . 1 GLY 152 152 O . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 11 coordinate single . 1 . 1 HIS 172 172 ND1 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 12 coordinate single . 1 . 1 THR 156 156 O . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 13 coordinate single . 1 . 1 GLY 166 166 O . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 14 coordinate single . 1 . 1 ASP 170 170 OD2 . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 15 coordinate single . 1 . 1 HIS 199 199 NE2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 16 coordinate single . 1 . 1 ASP 134 134 O . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 17 coordinate single . 1 . 1 ASP 170 170 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 18 coordinate single . 1 . 1 HIS 205 205 NE2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 19 coordinate single . 1 . 1 GLY 168 168 O . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 20 coordinate single . 1 . 1 HIS 195 195 NE2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 21 coordinate single . 1 . 1 HIS 144 144 NE2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 25488 1 22 coordinate single . 1 . 1 ASP 151 151 OD1 . 2 . 2 CA 1 1 CA . . . . . . . . . . . . 25488 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25488 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name proMMP-7(E195A) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LPQEAGGMSELQWEQAQDYL KRFYLYDSETKNANSLEAKL KEMQKFFGLPITGMLNSRVI EIMQKPRCGVPDVAEYSLFP NSPKWTSKVVTYRIVSYTRD LPHITVDRLVSKALNMWGKE IPLHFRKVVWGTADIMIGFA RGAHGDSYPFDGPGNTLAHA FAPGTGLGGDAHFDEDERWT DGSSLGINFLYAATHALGHS LGMGHSSDPNAVMYPTYGNG DPQNFKLSQDDIKGIQKLYG KRSNSRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 248 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation E195A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 27702.492 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_002414.1 . 'matrilysin preproprotein [Homo sapiens]' . . . . . . . . . . . . . . 25488 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 LEU . 25488 1 2 1 PRO . 25488 1 3 2 GLN . 25488 1 4 3 GLU . 25488 1 5 4 ALA . 25488 1 6 5 GLY . 25488 1 7 6 GLY . 25488 1 8 7 MET . 25488 1 9 8 SER . 25488 1 10 9 GLU . 25488 1 11 10 LEU . 25488 1 12 11 GLN . 25488 1 13 12 TRP . 25488 1 14 13 GLU . 25488 1 15 14 GLN . 25488 1 16 15 ALA . 25488 1 17 16 GLN . 25488 1 18 17 ASP . 25488 1 19 18 TYR . 25488 1 20 19 LEU . 25488 1 21 20 LYS . 25488 1 22 21 ARG . 25488 1 23 22 PHE . 25488 1 24 23 TYR . 25488 1 25 24 LEU . 25488 1 26 25 TYR . 25488 1 27 26 ASP . 25488 1 28 27 SER . 25488 1 29 28 GLU . 25488 1 30 29 THR . 25488 1 31 30 LYS . 25488 1 32 31 ASN . 25488 1 33 32 ALA . 25488 1 34 33 ASN . 25488 1 35 34 SER . 25488 1 36 35 LEU . 25488 1 37 36 GLU . 25488 1 38 37 ALA . 25488 1 39 38 LYS . 25488 1 40 39 LEU . 25488 1 41 40 LYS . 25488 1 42 41 GLU . 25488 1 43 42 MET . 25488 1 44 43 GLN . 25488 1 45 44 LYS . 25488 1 46 45 PHE . 25488 1 47 46 PHE . 25488 1 48 47 GLY . 25488 1 49 48 LEU . 25488 1 50 49 PRO . 25488 1 51 50 ILE . 25488 1 52 51 THR . 25488 1 53 52 GLY . 25488 1 54 53 MET . 25488 1 55 54 LEU . 25488 1 56 55 ASN . 25488 1 57 56 SER . 25488 1 58 57 ARG . 25488 1 59 58 VAL . 25488 1 60 59 ILE . 25488 1 61 60 GLU . 25488 1 62 61 ILE . 25488 1 63 62 MET . 25488 1 64 63 GLN . 25488 1 65 64 LYS . 25488 1 66 65 PRO . 25488 1 67 66 ARG . 25488 1 68 67 CYS . 25488 1 69 68 GLY . 25488 1 70 69 VAL . 25488 1 71 70 PRO . 25488 1 72 71 ASP . 25488 1 73 72 VAL . 25488 1 74 73 ALA . 25488 1 75 74 GLU . 25488 1 76 75 TYR . 25488 1 77 76 SER . 25488 1 78 77 LEU . 25488 1 79 78 PHE . 25488 1 80 79 PRO . 25488 1 81 80 ASN . 25488 1 82 81 SER . 25488 1 83 82 PRO . 25488 1 84 83 LYS . 25488 1 85 84 TRP . 25488 1 86 85 THR . 25488 1 87 86 SER . 25488 1 88 87 LYS . 25488 1 89 88 VAL . 25488 1 90 89 VAL . 25488 1 91 90 THR . 25488 1 92 91 TYR . 25488 1 93 92 ARG . 25488 1 94 93 ILE . 25488 1 95 94 VAL . 25488 1 96 95 SER . 25488 1 97 96 TYR . 25488 1 98 97 THR . 25488 1 99 98 ARG . 25488 1 100 99 ASP . 25488 1 101 100 LEU . 25488 1 102 101 PRO . 25488 1 103 102 HIS . 25488 1 104 103 ILE . 25488 1 105 104 THR . 25488 1 106 105 VAL . 25488 1 107 106 ASP . 25488 1 108 107 ARG . 25488 1 109 108 LEU . 25488 1 110 109 VAL . 25488 1 111 110 SER . 25488 1 112 111 LYS . 25488 1 113 112 ALA . 25488 1 114 113 LEU . 25488 1 115 114 ASN . 25488 1 116 115 MET . 25488 1 117 116 TRP . 25488 1 118 117 GLY . 25488 1 119 118 LYS . 25488 1 120 119 GLU . 25488 1 121 120 ILE . 25488 1 122 121 PRO . 25488 1 123 122 LEU . 25488 1 124 123 HIS . 25488 1 125 124 PHE . 25488 1 126 125 ARG . 25488 1 127 126 LYS . 25488 1 128 127 VAL . 25488 1 129 128 VAL . 25488 1 130 129 TRP . 25488 1 131 130 GLY . 25488 1 132 131 THR . 25488 1 133 132 ALA . 25488 1 134 133 ASP . 25488 1 135 134 ILE . 25488 1 136 135 MET . 25488 1 137 136 ILE . 25488 1 138 137 GLY . 25488 1 139 138 PHE . 25488 1 140 139 ALA . 25488 1 141 140 ARG . 25488 1 142 141 GLY . 25488 1 143 142 ALA . 25488 1 144 143 HIS . 25488 1 145 144 GLY . 25488 1 146 145 ASP . 25488 1 147 146 SER . 25488 1 148 147 TYR . 25488 1 149 148 PRO . 25488 1 150 149 PHE . 25488 1 151 150 ASP . 25488 1 152 151 GLY . 25488 1 153 152 PRO . 25488 1 154 153 GLY . 25488 1 155 154 ASN . 25488 1 156 155 THR . 25488 1 157 156 LEU . 25488 1 158 157 ALA . 25488 1 159 158 HIS . 25488 1 160 159 ALA . 25488 1 161 160 PHE . 25488 1 162 161 ALA . 25488 1 163 162 PRO . 25488 1 164 163 GLY . 25488 1 165 164 THR . 25488 1 166 165 GLY . 25488 1 167 166 LEU . 25488 1 168 167 GLY . 25488 1 169 168 GLY . 25488 1 170 169 ASP . 25488 1 171 170 ALA . 25488 1 172 171 HIS . 25488 1 173 172 PHE . 25488 1 174 173 ASP . 25488 1 175 174 GLU . 25488 1 176 175 ASP . 25488 1 177 176 GLU . 25488 1 178 177 ARG . 25488 1 179 178 TRP . 25488 1 180 179 THR . 25488 1 181 180 ASP . 25488 1 182 181 GLY . 25488 1 183 182 SER . 25488 1 184 183 SER . 25488 1 185 184 LEU . 25488 1 186 185 GLY . 25488 1 187 186 ILE . 25488 1 188 187 ASN . 25488 1 189 188 PHE . 25488 1 190 189 LEU . 25488 1 191 190 TYR . 25488 1 192 191 ALA . 25488 1 193 192 ALA . 25488 1 194 193 THR . 25488 1 195 194 HIS . 25488 1 196 195 ALA . 25488 1 197 196 LEU . 25488 1 198 197 GLY . 25488 1 199 198 HIS . 25488 1 200 199 SER . 25488 1 201 200 LEU . 25488 1 202 201 GLY . 25488 1 203 202 MET . 25488 1 204 203 GLY . 25488 1 205 204 HIS . 25488 1 206 205 SER . 25488 1 207 206 SER . 25488 1 208 207 ASP . 25488 1 209 208 PRO . 25488 1 210 209 ASN . 25488 1 211 210 ALA . 25488 1 212 211 VAL . 25488 1 213 212 MET . 25488 1 214 213 TYR . 25488 1 215 214 PRO . 25488 1 216 215 THR . 25488 1 217 216 TYR . 25488 1 218 217 GLY . 25488 1 219 218 ASN . 25488 1 220 219 GLY . 25488 1 221 220 ASP . 25488 1 222 221 PRO . 25488 1 223 222 GLN . 25488 1 224 223 ASN . 25488 1 225 224 PHE . 25488 1 226 225 LYS . 25488 1 227 226 LEU . 25488 1 228 227 SER . 25488 1 229 228 GLN . 25488 1 230 229 ASP . 25488 1 231 230 ASP . 25488 1 232 231 ILE . 25488 1 233 232 LYS . 25488 1 234 233 GLY . 25488 1 235 234 ILE . 25488 1 236 235 GLN . 25488 1 237 236 LYS . 25488 1 238 237 LEU . 25488 1 239 238 TYR . 25488 1 240 239 GLY . 25488 1 241 240 LYS . 25488 1 242 241 ARG . 25488 1 243 242 SER . 25488 1 244 243 ASN . 25488 1 245 244 SER . 25488 1 246 245 ARG . 25488 1 247 246 LYS . 25488 1 248 247 LYS . 25488 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 25488 1 . PRO 2 2 25488 1 . GLN 3 3 25488 1 . GLU 4 4 25488 1 . ALA 5 5 25488 1 . GLY 6 6 25488 1 . GLY 7 7 25488 1 . MET 8 8 25488 1 . SER 9 9 25488 1 . GLU 10 10 25488 1 . LEU 11 11 25488 1 . GLN 12 12 25488 1 . TRP 13 13 25488 1 . GLU 14 14 25488 1 . GLN 15 15 25488 1 . ALA 16 16 25488 1 . GLN 17 17 25488 1 . ASP 18 18 25488 1 . TYR 19 19 25488 1 . LEU 20 20 25488 1 . LYS 21 21 25488 1 . ARG 22 22 25488 1 . PHE 23 23 25488 1 . TYR 24 24 25488 1 . LEU 25 25 25488 1 . TYR 26 26 25488 1 . ASP 27 27 25488 1 . SER 28 28 25488 1 . GLU 29 29 25488 1 . THR 30 30 25488 1 . LYS 31 31 25488 1 . ASN 32 32 25488 1 . ALA 33 33 25488 1 . ASN 34 34 25488 1 . SER 35 35 25488 1 . LEU 36 36 25488 1 . GLU 37 37 25488 1 . ALA 38 38 25488 1 . LYS 39 39 25488 1 . LEU 40 40 25488 1 . LYS 41 41 25488 1 . GLU 42 42 25488 1 . MET 43 43 25488 1 . GLN 44 44 25488 1 . LYS 45 45 25488 1 . PHE 46 46 25488 1 . PHE 47 47 25488 1 . GLY 48 48 25488 1 . LEU 49 49 25488 1 . PRO 50 50 25488 1 . ILE 51 51 25488 1 . THR 52 52 25488 1 . GLY 53 53 25488 1 . MET 54 54 25488 1 . LEU 55 55 25488 1 . ASN 56 56 25488 1 . SER 57 57 25488 1 . ARG 58 58 25488 1 . VAL 59 59 25488 1 . ILE 60 60 25488 1 . GLU 61 61 25488 1 . ILE 62 62 25488 1 . MET 63 63 25488 1 . GLN 64 64 25488 1 . LYS 65 65 25488 1 . PRO 66 66 25488 1 . ARG 67 67 25488 1 . CYS 68 68 25488 1 . GLY 69 69 25488 1 . VAL 70 70 25488 1 . PRO 71 71 25488 1 . ASP 72 72 25488 1 . VAL 73 73 25488 1 . ALA 74 74 25488 1 . GLU 75 75 25488 1 . TYR 76 76 25488 1 . SER 77 77 25488 1 . LEU 78 78 25488 1 . PHE 79 79 25488 1 . PRO 80 80 25488 1 . ASN 81 81 25488 1 . SER 82 82 25488 1 . PRO 83 83 25488 1 . LYS 84 84 25488 1 . TRP 85 85 25488 1 . THR 86 86 25488 1 . SER 87 87 25488 1 . LYS 88 88 25488 1 . VAL 89 89 25488 1 . VAL 90 90 25488 1 . THR 91 91 25488 1 . TYR 92 92 25488 1 . ARG 93 93 25488 1 . ILE 94 94 25488 1 . VAL 95 95 25488 1 . SER 96 96 25488 1 . TYR 97 97 25488 1 . THR 98 98 25488 1 . ARG 99 99 25488 1 . ASP 100 100 25488 1 . LEU 101 101 25488 1 . PRO 102 102 25488 1 . HIS 103 103 25488 1 . ILE 104 104 25488 1 . THR 105 105 25488 1 . VAL 106 106 25488 1 . ASP 107 107 25488 1 . ARG 108 108 25488 1 . LEU 109 109 25488 1 . VAL 110 110 25488 1 . SER 111 111 25488 1 . LYS 112 112 25488 1 . ALA 113 113 25488 1 . LEU 114 114 25488 1 . ASN 115 115 25488 1 . MET 116 116 25488 1 . TRP 117 117 25488 1 . GLY 118 118 25488 1 . LYS 119 119 25488 1 . GLU 120 120 25488 1 . ILE 121 121 25488 1 . PRO 122 122 25488 1 . LEU 123 123 25488 1 . HIS 124 124 25488 1 . PHE 125 125 25488 1 . ARG 126 126 25488 1 . LYS 127 127 25488 1 . VAL 128 128 25488 1 . VAL 129 129 25488 1 . TRP 130 130 25488 1 . GLY 131 131 25488 1 . THR 132 132 25488 1 . ALA 133 133 25488 1 . ASP 134 134 25488 1 . ILE 135 135 25488 1 . MET 136 136 25488 1 . ILE 137 137 25488 1 . GLY 138 138 25488 1 . PHE 139 139 25488 1 . ALA 140 140 25488 1 . ARG 141 141 25488 1 . GLY 142 142 25488 1 . ALA 143 143 25488 1 . HIS 144 144 25488 1 . GLY 145 145 25488 1 . ASP 146 146 25488 1 . SER 147 147 25488 1 . TYR 148 148 25488 1 . PRO 149 149 25488 1 . PHE 150 150 25488 1 . ASP 151 151 25488 1 . GLY 152 152 25488 1 . PRO 153 153 25488 1 . GLY 154 154 25488 1 . ASN 155 155 25488 1 . THR 156 156 25488 1 . LEU 157 157 25488 1 . ALA 158 158 25488 1 . HIS 159 159 25488 1 . ALA 160 160 25488 1 . PHE 161 161 25488 1 . ALA 162 162 25488 1 . PRO 163 163 25488 1 . GLY 164 164 25488 1 . THR 165 165 25488 1 . GLY 166 166 25488 1 . LEU 167 167 25488 1 . GLY 168 168 25488 1 . GLY 169 169 25488 1 . ASP 170 170 25488 1 . ALA 171 171 25488 1 . HIS 172 172 25488 1 . PHE 173 173 25488 1 . ASP 174 174 25488 1 . GLU 175 175 25488 1 . ASP 176 176 25488 1 . GLU 177 177 25488 1 . ARG 178 178 25488 1 . TRP 179 179 25488 1 . THR 180 180 25488 1 . ASP 181 181 25488 1 . GLY 182 182 25488 1 . SER 183 183 25488 1 . SER 184 184 25488 1 . LEU 185 185 25488 1 . GLY 186 186 25488 1 . ILE 187 187 25488 1 . ASN 188 188 25488 1 . PHE 189 189 25488 1 . LEU 190 190 25488 1 . TYR 191 191 25488 1 . ALA 192 192 25488 1 . ALA 193 193 25488 1 . THR 194 194 25488 1 . HIS 195 195 25488 1 . ALA 196 196 25488 1 . LEU 197 197 25488 1 . GLY 198 198 25488 1 . HIS 199 199 25488 1 . SER 200 200 25488 1 . LEU 201 201 25488 1 . GLY 202 202 25488 1 . MET 203 203 25488 1 . GLY 204 204 25488 1 . HIS 205 205 25488 1 . SER 206 206 25488 1 . SER 207 207 25488 1 . ASP 208 208 25488 1 . PRO 209 209 25488 1 . ASN 210 210 25488 1 . ALA 211 211 25488 1 . VAL 212 212 25488 1 . MET 213 213 25488 1 . TYR 214 214 25488 1 . PRO 215 215 25488 1 . THR 216 216 25488 1 . TYR 217 217 25488 1 . GLY 218 218 25488 1 . ASN 219 219 25488 1 . GLY 220 220 25488 1 . ASP 221 221 25488 1 . PRO 222 222 25488 1 . GLN 223 223 25488 1 . ASN 224 224 25488 1 . PHE 225 225 25488 1 . LYS 226 226 25488 1 . LEU 227 227 25488 1 . SER 228 228 25488 1 . GLN 229 229 25488 1 . ASP 230 230 25488 1 . ASP 231 231 25488 1 . ILE 232 232 25488 1 . LYS 233 233 25488 1 . GLY 234 234 25488 1 . ILE 235 235 25488 1 . GLN 236 236 25488 1 . LYS 237 237 25488 1 . LEU 238 238 25488 1 . TYR 239 239 25488 1 . GLY 240 240 25488 1 . LYS 241 241 25488 1 . ARG 242 242 25488 1 . SER 243 243 25488 1 . ASN 244 244 25488 1 . SER 245 245 25488 1 . ARG 246 246 25488 1 . LYS 247 247 25488 1 . LYS 248 248 25488 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25488 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 25488 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25488 2 CA 'Three letter code' 25488 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 25488 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25488 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 25488 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 25488 3 ZN 'Three letter code' 25488 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 25488 3 stop_ save_ save_entity_PX4 _Entity.Sf_category entity _Entity.Sf_framecode entity_PX4 _Entity.Entry_ID 25488 _Entity.ID 4 _Entity.BMRB_code PX4 _Entity.Name 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PX4 _Entity.Nonpolymer_comp_label $chem_comp_PX4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 678.940 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 25488 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 25488 4 PX4 'Three letter code' 25488 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PX4 $chem_comp_PX4 25488 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25488 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . 25488 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25488 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28-a . . . 25488 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25488 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25488 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25488 CA [Ca++] SMILES CACTVS 3.341 25488 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25488 CA [Ca+2] SMILES ACDLabs 10.04 25488 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25488 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25488 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25488 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25488 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25488 CA stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 25488 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 25488 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25488 ZN [Zn++] SMILES CACTVS 3.341 25488 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25488 ZN [Zn+2] SMILES ACDLabs 10.04 25488 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25488 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25488 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 25488 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25488 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25488 ZN stop_ save_ save_chem_comp_PX4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PX4 _Chem_comp.Entry_ID 25488 _Chem_comp.ID PX4 _Chem_comp.Provenance PDB _Chem_comp.Name 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PX4 _Chem_comp.PDB_code PX4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PX4 _Chem_comp.Number_atoms_all 119 _Chem_comp.Number_atoms_nh 46 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C36 H73 N O8 P' _Chem_comp.Formula_weight 678.940 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1TAO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 25488 PX4 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES_CANONICAL CACTVS 3.341 25488 PX4 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25488 PX4 CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES CACTVS 3.341 25488 PX4 CITHEXJVPOWHKC-UUWRZZSWSA-O InChIKey InChI 1.03 25488 PX4 ; InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1 ; InChI InChI 1.03 25488 PX4 O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC SMILES ACDLabs 10.04 25488 PX4 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 25488 PX4 2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25488 PX4 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.207 . 28.266 . 11.718 . 1.073 -5.182 0.334 1 . 25488 PX4 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 11.963 . 29.913 . 9.768 . -0.993 -4.490 -0.940 2 . 25488 PX4 P1 P1 P1 P1 . P . . R 0 . . . 1 no no . . . . 11.818 . 28.555 . 10.326 . 0.287 -3.982 -0.398 3 . 25488 PX4 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.294 . 28.140 . 10.121 . 1.189 -3.406 -1.601 4 . 25488 PX4 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 9.763 . 27.966 . 8.816 . 1.316 -4.456 -2.562 5 . 25488 PX4 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 10.043 . 29.184 . 7.887 . 2.166 -3.971 -3.738 6 . 25488 PX4 N1 N1 N1 N1 . N . . N 1 . . . 1 no no . . . . 9.308 . 29.224 . 6.566 . 3.543 -3.735 -3.283 7 . 25488 PX4 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 8.318 . 28.112 . 6.460 . 4.058 -4.949 -2.634 8 . 25488 PX4 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 10.311 . 29.072 . 5.469 . 4.389 -3.399 -4.435 9 . 25488 PX4 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 8.609 . 30.532 . 6.382 . 3.558 -2.623 -2.323 10 . 25488 PX4 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 12.581 . 27.534 . 9.356 . -0.007 -2.807 0.663 11 . 25488 PX4 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.259 . 26.154 . 9.320 . -0.902 -3.346 1.638 12 . 25488 PX4 C7 C7 C7 C7 . C . . R 0 . . . 1 no no . . . . 12.606 . 25.452 . 7.983 . -1.224 -2.274 2.681 13 . 25488 PX4 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 12.261 . 26.334 . 6.770 . 0.077 -1.737 3.279 14 . 25488 PX4 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 13.327 . 27.199 . 6.419 . 0.942 -1.265 2.212 15 . 25488 PX4 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 14.024 . 28.114 . 5.704 . 2.146 -0.747 2.503 16 . 25488 PX4 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 14.620 . 27.875 . 6.779 . 2.510 -0.675 3.653 17 . 25488 PX4 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 14.608 . 29.148 . 4.739 . 3.043 -0.257 1.396 18 . 25488 PX4 C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 16.133 . 29.010 . 4.561 . 4.344 0.280 1.994 19 . 25488 PX4 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 16.875 . 30.293 . 4.123 . 5.255 0.777 0.870 20 . 25488 PX4 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 17.556 . 30.246 . 2.739 . 6.557 1.314 1.468 21 . 25488 PX4 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.813 . 31.635 . 2.120 . 7.468 1.812 0.344 22 . 25488 PX4 C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 17.045 . 31.823 . 0.796 . 8.769 2.349 0.942 23 . 25488 PX4 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 16.415 . 33.220 . 0.625 . 9.680 2.846 -0.182 24 . 25488 PX4 C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 17.344 . 34.378 . 0.192 . 10.982 3.384 0.416 25 . 25488 PX4 C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 18.633 . 34.581 . 1.020 . 11.893 3.881 -0.709 26 . 25488 PX4 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 18.816 . 36.003 . 1.597 . 13.194 4.418 -0.110 27 . 25488 PX4 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 20.275 . 36.505 . 1.577 . 14.105 4.916 -1.235 28 . 25488 PX4 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 20.835 . 36.851 . 2.973 . 15.407 5.453 -0.637 29 . 25488 PX4 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 22.230 . 36.252 . 3.199 . 16.318 5.950 -1.761 30 . 25488 PX4 O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 13.970 . 25.051 . 7.945 . -1.952 -1.187 2.050 31 . 25488 PX4 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 14.954 . 24.647 . 7.103 . -3.293 -1.219 1.997 32 . 25488 PX4 O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 15.364 . 25.009 . 8.229 . -3.894 -2.152 2.474 33 . 25488 PX4 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 15.795 . 23.647 . 6.310 . -4.048 -0.091 1.342 34 . 25488 PX4 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 15.395 . 23.576 . 4.826 . -5.550 -0.372 1.416 35 . 25488 PX4 C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 15.712 . 22.230 . 4.142 . -6.316 0.773 0.751 36 . 25488 PX4 C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 15.216 . 22.151 . 2.683 . -7.818 0.492 0.825 37 . 25488 PX4 C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.087 . 21.126 . 2.447 . -8.585 1.638 0.160 38 . 25488 PX4 C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.710 . 21.805 . 2.305 . -10.087 1.357 0.234 39 . 25488 PX4 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.511 . 20.874 . 2.585 . -10.853 2.502 -0.431 40 . 25488 PX4 C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 11.847 . 19.432 . 3.036 . -12.355 2.221 -0.357 41 . 25488 PX4 C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 11.922 . 19.191 . 4.558 . -13.122 3.366 -1.022 42 . 25488 PX4 C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 12.755 . 20.235 . 5.331 . -14.624 3.085 -0.948 43 . 25488 PX4 C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 12.187 . 20.579 . 6.723 . -15.390 4.230 -1.612 44 . 25488 PX4 C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 11.625 . 22.010 . 6.843 . -16.892 3.949 -1.538 45 . 25488 PX4 C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 10.776 . 22.397 . 5.622 . -17.659 5.095 -2.203 46 . 25488 PX4 H1P H1P H1P H1P . H . . N 0 . . . 1 no no . . . . 12.113 . 27.391 . 12.077 . 1.899 -4.810 0.672 47 . 25488 PX4 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.690 . 27.776 . 8.854 . 1.796 -5.317 -2.097 48 . 25488 PX4 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 10.243 . 27.089 . 8.384 . 0.327 -4.741 -2.921 49 . 25488 PX4 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 11.118 . 29.209 . 7.697 . 2.167 -4.728 -4.522 50 . 25488 PX4 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 9.801 . 30.090 . 8.447 . 1.749 -3.043 -4.129 51 . 25488 PX4 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 7.398 . 28.370 . 6.988 . 4.047 -5.774 -3.346 52 . 25488 PX4 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 8.721 . 27.195 . 6.895 . 5.080 -4.774 -2.296 53 . 25488 PX4 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.074 . 27.913 . 5.414 . 3.430 -5.198 -1.779 54 . 25488 PX4 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 9.931 . 29.503 . 4.541 . 5.410 -3.224 -4.097 55 . 25488 PX4 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 10.528 . 28.016 . 5.295 . 4.378 -4.224 -5.147 56 . 25488 PX4 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 11.242 . 29.577 . 5.728 . 4.006 -2.499 -4.916 57 . 25488 PX4 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 8.557 . 31.077 . 7.325 . 3.096 -2.943 -1.389 58 . 25488 PX4 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 7.590 . 30.373 . 6.023 . 4.587 -2.320 -2.134 59 . 25488 PX4 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 9.141 . 31.148 . 5.653 . 3.001 -1.781 -2.734 60 . 25488 PX4 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 12.751 . 25.628 . 10.141 . -0.436 -4.201 2.127 61 . 25488 PX4 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 11.186 . 26.074 . 9.490 . -1.823 -3.665 1.148 62 . 25488 PX4 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 11.997 . 24.551 . 7.908 . -1.835 -2.709 3.472 63 . 25488 PX4 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 11.381 . 26.935 . 7.000 . 0.580 -2.533 3.829 64 . 25488 PX4 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 12.029 . 25.695 . 5.917 . -0.147 -0.913 3.957 65 . 25488 PX4 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 14.136 . 28.985 . 3.769 . 2.540 0.538 0.846 66 . 25488 PX4 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 14.346 . 30.156 . 5.062 . 3.267 -1.081 0.718 67 . 25488 PX4 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 16.328 . 28.220 . 3.834 . 4.847 -0.516 2.544 68 . 25488 PX4 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 16.557 . 28.673 . 5.508 . 4.120 1.104 2.671 69 . 25488 PX4 H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 16.171 . 31.124 . 4.118 . 4.752 1.573 0.320 70 . 25488 PX4 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 17.635 . 30.525 . 4.872 . 5.479 -0.047 0.192 71 . 25488 PX4 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 16.905 . 29.686 . 2.064 . 7.060 0.519 2.017 72 . 25488 PX4 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 18.496 . 29.700 . 2.814 . 6.333 2.138 2.145 73 . 25488 PX4 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 17.505 . 32.409 . 2.827 . 6.965 2.608 -0.206 74 . 25488 PX4 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 18.879 . 31.746 . 1.933 . 7.692 0.988 -0.334 75 . 25488 PX4 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 16.241 . 31.086 . 0.757 . 9.272 1.553 1.491 76 . 25488 PX4 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 17.704 . 31.622 . -0.049 . 8.545 3.173 1.619 77 . 25488 PX4 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 15.610 . 33.138 . -0.107 . 9.177 3.642 -0.732 78 . 25488 PX4 H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 15.953 . 33.500 . 1.573 . 9.904 2.023 -0.860 79 . 25488 PX4 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 16.778 . 35.309 . 0.147 . 11.485 2.588 0.965 80 . 25488 PX4 H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 17.651 . 34.159 . -0.834 . 10.758 4.207 1.093 81 . 25488 PX4 H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 18.665 . 33.843 . 1.823 . 11.390 4.677 -1.258 82 . 25488 PX4 H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 19.480 . 34.384 . 0.360 . 12.117 3.057 -1.386 83 . 25488 PX4 H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 18.453 . 36.048 . 2.623 . 13.697 3.622 0.439 84 . 25488 PX4 H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 18.219 . 36.698 . 1.007 . 12.970 5.242 0.567 85 . 25488 PX4 H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 20.909 . 35.750 . 1.106 . 13.602 5.711 -1.784 86 . 25488 PX4 H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 20.310 . 37.403 . 0.958 . 14.329 4.092 -1.912 87 . 25488 PX4 H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 20.166 . 36.464 . 3.743 . 15.910 4.657 -0.087 88 . 25488 PX4 H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 20.898 . 37.933 . 3.080 . 15.183 6.277 0.041 89 . 25488 PX4 H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . 22.433 . 35.481 . 2.455 . 17.245 6.333 -1.335 90 . 25488 PX4 H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 22.279 . 35.805 . 4.192 . 16.542 5.126 -2.438 91 . 25488 PX4 H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . 22.991 . 37.032 . 3.126 . 15.815 6.746 -2.310 92 . 25488 PX4 H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . 16.834 . 23.971 . 6.371 . -3.827 0.843 1.859 93 . 25488 PX4 H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . 15.729 . 22.654 . 6.760 . -3.744 -0.009 0.298 94 . 25488 PX4 H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . 15.930 . 24.369 . 4.303 . -5.771 -1.306 0.898 95 . 25488 PX4 H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . 14.327 . 23.772 . 4.740 . -5.853 -0.454 2.460 96 . 25488 PX4 H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . 16.792 . 22.057 . 4.167 . -6.095 1.707 1.268 97 . 25488 PX4 H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 15.231 . 21.424 . 4.697 . -6.013 0.856 -0.293 98 . 25488 PX4 H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 16.062 . 21.909 . 2.035 . -8.039 -0.441 0.308 99 . 25488 PX4 H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . 14.852 . 23.141 . 2.397 . -8.121 0.410 1.869 100 . 25488 PX4 H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . 14.299 . 20.568 . 1.534 . -8.364 2.571 0.678 101 . 25488 PX4 H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . 14.057 . 20.425 . 3.284 . -8.281 1.720 -0.884 102 . 25488 PX4 H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . 12.613 . 22.218 . 1.298 . -10.308 0.423 -0.283 103 . 25488 PX4 H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . 12.659 . 22.640 . 3.005 . -10.390 1.274 1.278 104 . 25488 PX4 H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . 10.890 . 21.334 . 3.358 . -10.632 3.435 0.087 105 . 25488 PX4 H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . 10.902 . 20.823 . 1.683 . -10.550 2.584 -1.474 106 . 25488 PX4 H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . 12.802 . 19.146 . 2.590 . -12.576 1.287 -0.874 107 . 25488 PX4 H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 11.093 . 18.759 . 2.624 . -12.659 2.138 0.687 108 . 25488 PX4 H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 10.911 . 19.172 . 4.962 . -12.901 4.300 -0.504 109 . 25488 PX4 H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . 12.359 . 18.205 . 4.717 . -12.819 3.449 -2.065 110 . 25488 PX4 H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . 12.786 . 21.161 . 4.753 . -14.845 2.152 -1.465 111 . 25488 PX4 H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . 13.781 . 19.876 . 5.436 . -14.927 3.003 0.096 112 . 25488 PX4 H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . 11.383 . 19.872 . 6.939 . -15.169 5.164 -1.095 113 . 25488 PX4 H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . 12.968 . 20.431 . 7.471 . -15.087 4.313 -2.656 114 . 25488 PX4 H68 H68 H68 H68 . H . . N 0 . . . 1 no no . . . . 12.450 . 22.717 . 6.934 . -17.113 3.016 -2.056 115 . 25488 PX4 H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . 11.002 . 22.087 . 7.735 . -17.196 3.867 -0.495 116 . 25488 PX4 H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . 9.958 . 23.052 . 5.925 . -18.729 4.895 -2.150 117 . 25488 PX4 H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 10.354 . 21.498 . 5.171 . -17.438 6.028 -1.686 118 . 25488 PX4 H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 11.395 . 22.906 . 4.882 . -17.356 5.177 -3.247 119 . 25488 PX4 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 P1 no N 1 . 25488 PX4 2 . SING O1 H1P no N 2 . 25488 PX4 3 . DOUB O2 P1 no N 3 . 25488 PX4 4 . SING P1 O3 no N 4 . 25488 PX4 5 . SING P1 O4 no N 5 . 25488 PX4 6 . SING O3 C1 no N 6 . 25488 PX4 7 . SING C1 C2 no N 7 . 25488 PX4 8 . SING C1 H1 no N 8 . 25488 PX4 9 . SING C1 H2 no N 9 . 25488 PX4 10 . SING C2 N1 no N 10 . 25488 PX4 11 . SING C2 H3 no N 11 . 25488 PX4 12 . SING C2 H4 no N 12 . 25488 PX4 13 . SING N1 C3 no N 13 . 25488 PX4 14 . SING N1 C4 no N 14 . 25488 PX4 15 . SING N1 C5 no N 15 . 25488 PX4 16 . SING C3 H5 no N 16 . 25488 PX4 17 . SING C3 H6 no N 17 . 25488 PX4 18 . SING C3 H7 no N 18 . 25488 PX4 19 . SING C4 H8 no N 19 . 25488 PX4 20 . SING C4 H9 no N 20 . 25488 PX4 21 . SING C4 H10 no N 21 . 25488 PX4 22 . SING C5 H11 no N 22 . 25488 PX4 23 . SING C5 H12 no N 23 . 25488 PX4 24 . SING C5 H13 no N 24 . 25488 PX4 25 . SING O4 C6 no N 25 . 25488 PX4 26 . SING C6 C7 no N 26 . 25488 PX4 27 . SING C6 H14 no N 27 . 25488 PX4 28 . SING C6 H15 no N 28 . 25488 PX4 29 . SING C7 C8 no N 29 . 25488 PX4 30 . SING C7 O7 no N 30 . 25488 PX4 31 . SING C7 H16 no N 31 . 25488 PX4 32 . SING C8 O5 no N 32 . 25488 PX4 33 . SING C8 H17 no N 33 . 25488 PX4 34 . SING C8 H18 no N 34 . 25488 PX4 35 . SING O5 C9 no N 35 . 25488 PX4 36 . DOUB C9 O6 no N 36 . 25488 PX4 37 . SING C9 C10 no N 37 . 25488 PX4 38 . SING C10 C11 no N 38 . 25488 PX4 39 . SING C10 H19 no N 39 . 25488 PX4 40 . SING C10 H20 no N 40 . 25488 PX4 41 . SING C11 C12 no N 41 . 25488 PX4 42 . SING C11 H21 no N 42 . 25488 PX4 43 . SING C11 H22 no N 43 . 25488 PX4 44 . SING C12 C13 no N 44 . 25488 PX4 45 . SING C12 H23 no N 45 . 25488 PX4 46 . SING C12 H24 no N 46 . 25488 PX4 47 . SING C13 C14 no N 47 . 25488 PX4 48 . SING C13 H25 no N 48 . 25488 PX4 49 . SING C13 H26 no N 49 . 25488 PX4 50 . SING C14 C15 no N 50 . 25488 PX4 51 . SING C14 H27 no N 51 . 25488 PX4 52 . SING C14 H28 no N 52 . 25488 PX4 53 . SING C15 C16 no N 53 . 25488 PX4 54 . SING C15 H29 no N 54 . 25488 PX4 55 . SING C15 H30 no N 55 . 25488 PX4 56 . SING C16 C17 no N 56 . 25488 PX4 57 . SING C16 H31 no N 57 . 25488 PX4 58 . SING C16 H32 no N 58 . 25488 PX4 59 . SING C17 C18 no N 59 . 25488 PX4 60 . SING C17 H33 no N 60 . 25488 PX4 61 . SING C17 H34 no N 61 . 25488 PX4 62 . SING C18 C19 no N 62 . 25488 PX4 63 . SING C18 H35 no N 63 . 25488 PX4 64 . SING C18 H36 no N 64 . 25488 PX4 65 . SING C19 C20 no N 65 . 25488 PX4 66 . SING C19 H37 no N 66 . 25488 PX4 67 . SING C19 H38 no N 67 . 25488 PX4 68 . SING C20 C21 no N 68 . 25488 PX4 69 . SING C20 H39 no N 69 . 25488 PX4 70 . SING C20 H40 no N 70 . 25488 PX4 71 . SING C21 C22 no N 71 . 25488 PX4 72 . SING C21 H41 no N 72 . 25488 PX4 73 . SING C21 H42 no N 73 . 25488 PX4 74 . SING C22 H43 no N 74 . 25488 PX4 75 . SING C22 H44 no N 75 . 25488 PX4 76 . SING C22 H45 no N 76 . 25488 PX4 77 . SING O7 C23 no N 77 . 25488 PX4 78 . DOUB C23 O8 no N 78 . 25488 PX4 79 . SING C23 C24 no N 79 . 25488 PX4 80 . SING C24 C25 no N 80 . 25488 PX4 81 . SING C24 H46 no N 81 . 25488 PX4 82 . SING C24 H47 no N 82 . 25488 PX4 83 . SING C25 C26 no N 83 . 25488 PX4 84 . SING C25 H48 no N 84 . 25488 PX4 85 . SING C25 H49 no N 85 . 25488 PX4 86 . SING C26 C27 no N 86 . 25488 PX4 87 . SING C26 H50 no N 87 . 25488 PX4 88 . SING C26 H51 no N 88 . 25488 PX4 89 . SING C27 C28 no N 89 . 25488 PX4 90 . SING C27 H52 no N 90 . 25488 PX4 91 . SING C27 H53 no N 91 . 25488 PX4 92 . SING C28 C29 no N 92 . 25488 PX4 93 . SING C28 H54 no N 93 . 25488 PX4 94 . SING C28 H55 no N 94 . 25488 PX4 95 . SING C29 C30 no N 95 . 25488 PX4 96 . SING C29 H56 no N 96 . 25488 PX4 97 . SING C29 H57 no N 97 . 25488 PX4 98 . SING C30 C31 no N 98 . 25488 PX4 99 . SING C30 H58 no N 99 . 25488 PX4 100 . SING C30 H59 no N 100 . 25488 PX4 101 . SING C31 C32 no N 101 . 25488 PX4 102 . SING C31 H60 no N 102 . 25488 PX4 103 . SING C31 H61 no N 103 . 25488 PX4 104 . SING C32 C33 no N 104 . 25488 PX4 105 . SING C32 H62 no N 105 . 25488 PX4 106 . SING C32 H63 no N 106 . 25488 PX4 107 . SING C33 C34 no N 107 . 25488 PX4 108 . SING C33 H64 no N 108 . 25488 PX4 109 . SING C33 H65 no N 109 . 25488 PX4 110 . SING C34 C35 no N 110 . 25488 PX4 111 . SING C34 H66 no N 111 . 25488 PX4 112 . SING C34 H67 no N 112 . 25488 PX4 113 . SING C35 C36 no N 113 . 25488 PX4 114 . SING C35 H68 no N 114 . 25488 PX4 115 . SING C35 H69 no N 115 . 25488 PX4 116 . SING C36 H70 no N 116 . 25488 PX4 117 . SING C36 H71 no N 117 . 25488 PX4 118 . SING C36 H72 no N 118 . 25488 PX4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NOE _Sample.Sf_category sample _Sample.Sf_framecode NOE _Sample.Entry_ID 25488 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 15N, U-100% 13CH3 (ILV)]' . . 1 $entity_1 . . 0.4 . . mM . . . . 25488 1 2 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 'natural abundance' . . . . . . 50 . . mM . . . . 25488 1 3 1,2-DIHEXANEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 'natural abundance' . . . . . . 100 . . mM . . . . 25488 1 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 25488 1 5 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 25488 1 6 ZnCl2 'natural abundance' . . . . . . 20 . . uM . . . . 25488 1 7 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 25488 1 8 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25488 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25488 1 10 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25488 1 stop_ save_ save_PRE _Sample.Sf_category sample _Sample.Sf_framecode PRE _Sample.Entry_ID 25488 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 15N, U-100% 13CH3 (ILV)]' . . 1 $entity_1 . . 0.4 . . mM . . . . 25488 2 2 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 'natural abundance' . . . . . . 50 . . mM . . . . 25488 2 3 1,2-DIHEXANEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 'natural abundance' . . . . . . 100 . . mM . . . . 25488 2 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 25488 2 5 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 25488 2 6 ZnCl2 'natural abundance' . . . . . . 20 . . uM . . . . 25488 2 7 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 25488 2 8 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25488 2 9 1-palmitoyl-2-stearoyl-(5-doxyl)-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 1.5 . . mM . . . . 25488 2 10 1-palmitoyl-2-stearoyl-(14-doxyl)-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 1.5 . . mM . . . . 25488 2 11 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25488 2 12 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25488 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25488 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 . pH 25488 1 temperature 310 . K 25488 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25488 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25488 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25488 1 processing 25488 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25488 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25488 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25488 2 'peak picking' 25488 2 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 25488 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 25488 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25488 3 stop_ save_ save_GROMOS _Software.Sf_category software _Software.Sf_framecode GROMOS _Software.Entry_ID 25488 _Software.ID 4 _Software.Type . _Software.Name GROMOS _Software.Version 4.5.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'van Gunsteren and Berendsen' . . 25488 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25488 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25488 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25488 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'TCI cryoprobe' . . 25488 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25488 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NOE isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25488 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NOE isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25488 1 3 '2D 1H-15N HSQC, CPMG' no . . . . . . . . . . 2 $PRE isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25488 1 4 '2D 1H-13C HSQC, CPMG' no . . . . . . . . . . 2 $PRE isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25488 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25488 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 25488 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25488 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 25488 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25488 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 25488 1 2 '3D 1H-13C NOESY' . . . 25488 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLU H H 1 8.332 . . 1 . . . . A 3 GLU H . 25488 1 2 . 1 1 4 4 GLU N N 15 121.690 . . 1 . . . . A 3 GLU N . 25488 1 3 . 1 1 5 5 ALA H H 1 8.111 . . 1 . . . . A 4 ALA H . 25488 1 4 . 1 1 5 5 ALA N N 15 124.526 . . 1 . . . . A 4 ALA N . 25488 1 5 . 1 1 6 6 GLY H H 1 8.286 . . 1 . . . . A 5 GLY H . 25488 1 6 . 1 1 6 6 GLY HA2 H 1 3.986 . . 1 . . . . A 5 GLY HA2 . 25488 1 7 . 1 1 6 6 GLY HA3 H 1 3.986 . . 1 . . . . A 5 GLY HA3 . 25488 1 8 . 1 1 6 6 GLY N N 15 108.229 . . 1 . . . . A 5 GLY N . 25488 1 9 . 1 1 7 7 GLY H H 1 8.239 . . 1 . . . . A 6 GLY H . 25488 1 10 . 1 1 7 7 GLY HA2 H 1 3.972 . . 1 . . . . A 6 GLY HA2 . 25488 1 11 . 1 1 7 7 GLY HA3 H 1 3.972 . . 1 . . . . A 6 GLY HA3 . 25488 1 12 . 1 1 7 7 GLY N N 15 108.867 . . 1 . . . . A 6 GLY N . 25488 1 13 . 1 1 8 8 MET H H 1 8.044 . . 1 . . . . A 7 MET H . 25488 1 14 . 1 1 8 8 MET N N 15 119.984 . . 1 . . . . A 7 MET N . 25488 1 15 . 1 1 9 9 SER H H 1 8.738 . . 1 . . . . A 8 SER H . 25488 1 16 . 1 1 9 9 SER HA H 1 4.239 . . 1 . . . . A 8 SER HA . 25488 1 17 . 1 1 9 9 SER N N 15 118.771 . . 1 . . . . A 8 SER N . 25488 1 18 . 1 1 10 10 GLU H H 1 8.919 . . 1 . . . . A 9 GLU H . 25488 1 19 . 1 1 10 10 GLU HA H 1 4.252 . . 1 . . . . A 9 GLU HA . 25488 1 20 . 1 1 10 10 GLU N N 15 122.551 . . 1 . . . . A 9 GLU N . 25488 1 21 . 1 1 11 11 LEU H H 1 8.017 . . 1 . . . . A 10 LEU H . 25488 1 22 . 1 1 11 11 LEU HB2 H 1 1.643 . . 1 . . . . A 10 LEU HB2 . 25488 1 23 . 1 1 11 11 LEU HB3 H 1 1.643 . . 1 . . . . A 10 LEU HB3 . 25488 1 24 . 1 1 11 11 LEU HD11 H 1 0.959 . . 1 . . . . A 10 LEU HD11 . 25488 1 25 . 1 1 11 11 LEU HD12 H 1 0.959 . . 1 . . . . A 10 LEU HD12 . 25488 1 26 . 1 1 11 11 LEU HD13 H 1 0.959 . . 1 . . . . A 10 LEU HD13 . 25488 1 27 . 1 1 11 11 LEU N N 15 120.638 . . 1 . . . . A 10 LEU N . 25488 1 28 . 1 1 12 12 GLN H H 1 7.807 . . 1 . . . . A 11 GLN H . 25488 1 29 . 1 1 12 12 GLN HA H 1 4.134 . . 1 . . . . A 11 GLN HA . 25488 1 30 . 1 1 12 12 GLN HE21 H 1 7.254 . . 1 . . . . A 11 GLN HE21 . 25488 1 31 . 1 1 12 12 GLN N N 15 119.889 . . 1 . . . . A 11 GLN N . 25488 1 32 . 1 1 13 13 TRP H H 1 8.202 . . 1 . . . . A 12 TRP H . 25488 1 33 . 1 1 13 13 TRP HE1 H 1 10.108 . . 1 . . . . A 12 TRP HE1 . 25488 1 34 . 1 1 13 13 TRP N N 15 120.951 . . 1 . . . . A 12 TRP N . 25488 1 35 . 1 1 13 13 TRP NE1 N 15 129.530 . . 1 . . . . A 12 TRP NE1 . 25488 1 36 . 1 1 14 14 GLU H H 1 8.436 . . 1 . . . . A 13 GLU H . 25488 1 37 . 1 1 14 14 GLU N N 15 121.870 . . 1 . . . . A 13 GLU N . 25488 1 38 . 1 1 15 15 GLN H H 1 8.159 . . 1 . . . . A 14 GLN H . 25488 1 39 . 1 1 15 15 GLN HA H 1 4.169 . . 1 . . . . A 14 GLN HA . 25488 1 40 . 1 1 15 15 GLN HB2 H 1 2.160 . . 1 . . . . A 14 GLN HB2 . 25488 1 41 . 1 1 15 15 GLN HB3 H 1 2.160 . . 1 . . . . A 14 GLN HB3 . 25488 1 42 . 1 1 15 15 GLN HG2 H 1 2.571 . . 1 . . . . A 14 GLN HG2 . 25488 1 43 . 1 1 15 15 GLN HG3 H 1 2.571 . . 1 . . . . A 14 GLN HG3 . 25488 1 44 . 1 1 15 15 GLN N N 15 120.646 . . 1 . . . . A 14 GLN N . 25488 1 45 . 1 1 16 16 ALA H H 1 8.355 . . 1 . . . . A 15 ALA H . 25488 1 46 . 1 1 16 16 ALA HA H 1 4.338 . . 1 . . . . A 15 ALA HA . 25488 1 47 . 1 1 16 16 ALA HB1 H 1 1.243 . . 1 . . . . A 15 ALA HB1 . 25488 1 48 . 1 1 16 16 ALA HB2 H 1 1.243 . . 1 . . . . A 15 ALA HB2 . 25488 1 49 . 1 1 16 16 ALA HB3 H 1 1.243 . . 1 . . . . A 15 ALA HB3 . 25488 1 50 . 1 1 16 16 ALA N N 15 123.216 . . 1 . . . . A 15 ALA N . 25488 1 51 . 1 1 17 17 GLN H H 1 8.440 . . 1 . . . . A 16 GLN H . 25488 1 52 . 1 1 17 17 GLN HA H 1 3.705 . . 1 . . . . A 16 GLN HA . 25488 1 53 . 1 1 17 17 GLN HB2 H 1 2.218 . . 1 . . . . A 16 GLN HB2 . 25488 1 54 . 1 1 17 17 GLN HB3 H 1 2.218 . . 1 . . . . A 16 GLN HB3 . 25488 1 55 . 1 1 17 17 GLN HG3 H 1 2.210 . . 1 . . . . A 16 GLN HG3 . 25488 1 56 . 1 1 17 17 GLN HE21 H 1 6.723 . . 1 . . . . A 16 GLN HE21 . 25488 1 57 . 1 1 17 17 GLN HE22 H 1 7.592 . . 1 . . . . A 16 GLN HE22 . 25488 1 58 . 1 1 17 17 GLN N N 15 117.766 . . 1 . . . . A 16 GLN N . 25488 1 59 . 1 1 17 17 GLN NE2 N 15 112.184 . . 1 . . . . A 16 GLN NE2 . 25488 1 60 . 1 1 18 18 ASP H H 1 7.899 . . 1 . . . . A 17 ASP H . 25488 1 61 . 1 1 18 18 ASP HA H 1 4.463 . . 1 . . . . A 17 ASP HA . 25488 1 62 . 1 1 18 18 ASP HB2 H 1 2.821 . . 1 . . . . A 17 ASP HB2 . 25488 1 63 . 1 1 18 18 ASP HB3 H 1 2.821 . . 1 . . . . A 17 ASP HB3 . 25488 1 64 . 1 1 18 18 ASP N N 15 120.090 . . 1 . . . . A 17 ASP N . 25488 1 65 . 1 1 19 19 TYR H H 1 8.264 . . 1 . . . . A 18 TYR H . 25488 1 66 . 1 1 19 19 TYR HB2 H 1 3.411 . . 1 . . . . A 18 TYR HB2 . 25488 1 67 . 1 1 19 19 TYR HB3 H 1 3.411 . . 1 . . . . A 18 TYR HB3 . 25488 1 68 . 1 1 19 19 TYR N N 15 122.296 . . 1 . . . . A 18 TYR N . 25488 1 69 . 1 1 20 20 LEU H H 1 8.687 . . 1 . . . . A 19 LEU H . 25488 1 70 . 1 1 20 20 LEU HA H 1 4.125 . . 1 . . . . A 19 LEU HA . 25488 1 71 . 1 1 20 20 LEU HB3 H 1 1.292 . . 1 . . . . A 19 LEU HB3 . 25488 1 72 . 1 1 20 20 LEU HD11 H 1 0.741 . . 1 . . . . A 19 LEU HD11 . 25488 1 73 . 1 1 20 20 LEU HD12 H 1 0.741 . . 1 . . . . A 19 LEU HD12 . 25488 1 74 . 1 1 20 20 LEU HD13 H 1 0.741 . . 1 . . . . A 19 LEU HD13 . 25488 1 75 . 1 1 20 20 LEU HD21 H 1 0.557 . . 1 . . . . A 19 LEU HD21 . 25488 1 76 . 1 1 20 20 LEU HD22 H 1 0.557 . . 1 . . . . A 19 LEU HD22 . 25488 1 77 . 1 1 20 20 LEU HD23 H 1 0.557 . . 1 . . . . A 19 LEU HD23 . 25488 1 78 . 1 1 20 20 LEU CD1 C 13 24.636 . . 1 . . . . A 19 LEU CD1 . 25488 1 79 . 1 1 20 20 LEU CD2 C 13 25.321 . . 1 . . . . A 19 LEU CD2 . 25488 1 80 . 1 1 20 20 LEU N N 15 117.675 . . 1 . . . . A 19 LEU N . 25488 1 81 . 1 1 21 21 LYS H H 1 8.790 . . 1 . . . . A 20 LYS H . 25488 1 82 . 1 1 21 21 LYS HA H 1 4.143 . . 1 . . . . A 20 LYS HA . 25488 1 83 . 1 1 21 21 LYS HB2 H 1 2.110 . . 1 . . . . A 20 LYS HB2 . 25488 1 84 . 1 1 21 21 LYS HB3 H 1 2.110 . . 1 . . . . A 20 LYS HB3 . 25488 1 85 . 1 1 21 21 LYS HG2 H 1 1.539 . . 1 . . . . A 20 LYS HG2 . 25488 1 86 . 1 1 21 21 LYS HG3 H 1 1.539 . . 1 . . . . A 20 LYS HG3 . 25488 1 87 . 1 1 21 21 LYS HD2 H 1 1.752 . . 1 . . . . A 20 LYS HD2 . 25488 1 88 . 1 1 21 21 LYS HD3 H 1 1.752 . . 1 . . . . A 20 LYS HD3 . 25488 1 89 . 1 1 21 21 LYS N N 15 124.620 . . 1 . . . . A 20 LYS N . 25488 1 90 . 1 1 22 22 ARG H H 1 7.835 . . 1 . . . . A 21 ARG H . 25488 1 91 . 1 1 22 22 ARG HA H 1 3.697 . . 1 . . . . A 21 ARG HA . 25488 1 92 . 1 1 22 22 ARG HB2 H 1 2.118 . . 1 . . . . A 21 ARG HB2 . 25488 1 93 . 1 1 22 22 ARG HB3 H 1 2.118 . . 1 . . . . A 21 ARG HB3 . 25488 1 94 . 1 1 22 22 ARG HG2 H 1 1.259 . . 1 . . . . A 21 ARG HG2 . 25488 1 95 . 1 1 22 22 ARG HG3 H 1 1.259 . . 1 . . . . A 21 ARG HG3 . 25488 1 96 . 1 1 22 22 ARG HD2 H 1 2.956 . . 1 . . . . A 21 ARG HD2 . 25488 1 97 . 1 1 22 22 ARG HD3 H 1 2.956 . . 1 . . . . A 21 ARG HD3 . 25488 1 98 . 1 1 22 22 ARG N N 15 117.608 . . 1 . . . . A 21 ARG N . 25488 1 99 . 1 1 23 23 PHE H H 1 8.003 . . 1 . . . . A 22 PHE H . 25488 1 100 . 1 1 23 23 PHE N N 15 112.136 . . 1 . . . . A 22 PHE N . 25488 1 101 . 1 1 24 24 TYR H H 1 7.678 . . 1 . . . . A 23 TYR H . 25488 1 102 . 1 1 24 24 TYR HB2 H 1 3.000 . . 1 . . . . A 23 TYR HB2 . 25488 1 103 . 1 1 24 24 TYR N N 15 116.244 . . 1 . . . . A 23 TYR N . 25488 1 104 . 1 1 25 25 LEU H H 1 7.238 . . 1 . . . . A 24 LEU H . 25488 1 105 . 1 1 25 25 LEU HA H 1 4.135 . . 1 . . . . A 24 LEU HA . 25488 1 106 . 1 1 25 25 LEU HB2 H 1 1.852 . . 2 . . . . A 24 LEU HB2 . 25488 1 107 . 1 1 25 25 LEU HB3 H 1 1.667 . . 2 . . . . A 24 LEU HB3 . 25488 1 108 . 1 1 25 25 LEU HD11 H 1 0.783 . . 1 . . . . A 24 LEU HD11 . 25488 1 109 . 1 1 25 25 LEU HD12 H 1 0.783 . . 1 . . . . A 24 LEU HD12 . 25488 1 110 . 1 1 25 25 LEU HD13 H 1 0.783 . . 1 . . . . A 24 LEU HD13 . 25488 1 111 . 1 1 25 25 LEU HD21 H 1 0.738 . . 1 . . . . A 24 LEU HD21 . 25488 1 112 . 1 1 25 25 LEU HD22 H 1 0.738 . . 1 . . . . A 24 LEU HD22 . 25488 1 113 . 1 1 25 25 LEU HD23 H 1 0.738 . . 1 . . . . A 24 LEU HD23 . 25488 1 114 . 1 1 25 25 LEU CD1 C 13 24.968 . . 1 . . . . A 24 LEU CD1 . 25488 1 115 . 1 1 25 25 LEU CD2 C 13 22.810 . . 1 . . . . A 24 LEU CD2 . 25488 1 116 . 1 1 25 25 LEU N N 15 115.582 . . 1 . . . . A 24 LEU N . 25488 1 117 . 1 1 26 26 TYR H H 1 7.826 . . 1 . . . . A 25 TYR H . 25488 1 118 . 1 1 26 26 TYR HA H 1 4.405 . . 1 . . . . A 25 TYR HA . 25488 1 119 . 1 1 26 26 TYR HB2 H 1 2.705 . . 2 . . . . A 25 TYR HB2 . 25488 1 120 . 1 1 26 26 TYR HB3 H 1 2.410 . . 2 . . . . A 25 TYR HB3 . 25488 1 121 . 1 1 26 26 TYR HD1 H 1 6.963 . . 1 . . . . A 25 TYR HD1 . 25488 1 122 . 1 1 26 26 TYR HD2 H 1 6.963 . . 1 . . . . A 25 TYR HD2 . 25488 1 123 . 1 1 26 26 TYR HE1 H 1 6.705 . . 1 . . . . A 25 TYR HE1 . 25488 1 124 . 1 1 26 26 TYR HE2 H 1 6.705 . . 1 . . . . A 25 TYR HE2 . 25488 1 125 . 1 1 26 26 TYR N N 15 119.996 . . 1 . . . . A 25 TYR N . 25488 1 126 . 1 1 27 27 ASP H H 1 8.121 . . 1 . . . . A 26 ASP H . 25488 1 127 . 1 1 27 27 ASP HA H 1 4.461 . . 1 . . . . A 26 ASP HA . 25488 1 128 . 1 1 27 27 ASP HB2 H 1 2.682 . . 2 . . . . A 26 ASP HB2 . 25488 1 129 . 1 1 27 27 ASP HB3 H 1 2.410 . . 2 . . . . A 26 ASP HB3 . 25488 1 130 . 1 1 27 27 ASP N N 15 129.292 . . 1 . . . . A 26 ASP N . 25488 1 131 . 1 1 29 29 GLU H H 1 8.262 . . 1 . . . . A 28 GLU H . 25488 1 132 . 1 1 29 29 GLU HA H 1 4.281 . . 1 . . . . A 28 GLU HA . 25488 1 133 . 1 1 29 29 GLU HB2 H 1 2.168 . . 2 . . . . A 28 GLU HB2 . 25488 1 134 . 1 1 29 29 GLU HB3 H 1 1.968 . . 2 . . . . A 28 GLU HB3 . 25488 1 135 . 1 1 29 29 GLU N N 15 122.115 . . 1 . . . . A 28 GLU N . 25488 1 136 . 1 1 30 30 THR H H 1 7.496 . . 1 . . . . A 29 THR H . 25488 1 137 . 1 1 30 30 THR HA H 1 4.222 . . 1 . . . . A 29 THR HA . 25488 1 138 . 1 1 30 30 THR HB H 1 4.226 . . 1 . . . . A 29 THR HB . 25488 1 139 . 1 1 30 30 THR HG21 H 1 1.222 . . 1 . . . . A 29 THR HG21 . 25488 1 140 . 1 1 30 30 THR HG22 H 1 1.222 . . 1 . . . . A 29 THR HG22 . 25488 1 141 . 1 1 30 30 THR HG23 H 1 1.222 . . 1 . . . . A 29 THR HG23 . 25488 1 142 . 1 1 30 30 THR N N 15 114.171 . . 1 . . . . A 29 THR N . 25488 1 143 . 1 1 31 31 LYS H H 1 8.154 . . 1 . . . . A 30 LYS H . 25488 1 144 . 1 1 31 31 LYS HA H 1 4.218 . . 1 . . . . A 30 LYS HA . 25488 1 145 . 1 1 31 31 LYS HB2 H 1 1.417 . . 1 . . . . A 30 LYS HB2 . 25488 1 146 . 1 1 31 31 LYS HB3 H 1 1.417 . . 1 . . . . A 30 LYS HB3 . 25488 1 147 . 1 1 31 31 LYS HD2 H 1 1.844 . . 1 . . . . A 30 LYS HD2 . 25488 1 148 . 1 1 31 31 LYS HD3 H 1 1.844 . . 1 . . . . A 30 LYS HD3 . 25488 1 149 . 1 1 31 31 LYS N N 15 123.019 . . 1 . . . . A 30 LYS N . 25488 1 150 . 1 1 33 33 ALA H H 1 8.424 . . 1 . . . . A 32 ALA H . 25488 1 151 . 1 1 33 33 ALA HA H 1 4.250 . . 1 . . . . A 32 ALA HA . 25488 1 152 . 1 1 33 33 ALA HB1 H 1 1.442 . . 1 . . . . A 32 ALA HB1 . 25488 1 153 . 1 1 33 33 ALA HB2 H 1 1.442 . . 1 . . . . A 32 ALA HB2 . 25488 1 154 . 1 1 33 33 ALA HB3 H 1 1.442 . . 1 . . . . A 32 ALA HB3 . 25488 1 155 . 1 1 33 33 ALA N N 15 126.481 . . 1 . . . . A 32 ALA N . 25488 1 156 . 1 1 34 34 ASN H H 1 8.312 . . 1 . . . . A 33 ASN H . 25488 1 157 . 1 1 34 34 ASN HA H 1 4.698 . . 1 . . . . A 33 ASN HA . 25488 1 158 . 1 1 34 34 ASN HB2 H 1 2.905 . . 1 . . . . A 33 ASN HB2 . 25488 1 159 . 1 1 34 34 ASN HB3 H 1 2.905 . . 1 . . . . A 33 ASN HB3 . 25488 1 160 . 1 1 34 34 ASN HD21 H 1 7.616 . . 1 . . . . A 33 ASN HD21 . 25488 1 161 . 1 1 34 34 ASN N N 15 116.834 . . 1 . . . . A 33 ASN N . 25488 1 162 . 1 1 35 35 SER H H 1 8.112 . . 1 . . . . A 34 SER H . 25488 1 163 . 1 1 35 35 SER HA H 1 4.522 . . 1 . . . . A 34 SER HA . 25488 1 164 . 1 1 35 35 SER HB2 H 1 4.183 . . 1 . . . . A 34 SER HB2 . 25488 1 165 . 1 1 35 35 SER HB3 H 1 4.183 . . 1 . . . . A 34 SER HB3 . 25488 1 166 . 1 1 35 35 SER N N 15 116.960 . . 1 . . . . A 34 SER N . 25488 1 167 . 1 1 36 36 LEU H H 1 8.324 . . 1 . . . . A 35 LEU H . 25488 1 168 . 1 1 36 36 LEU HA H 1 3.551 . . 1 . . . . A 35 LEU HA . 25488 1 169 . 1 1 36 36 LEU HB2 H 1 1.647 . . 1 . . . . A 35 LEU HB2 . 25488 1 170 . 1 1 36 36 LEU HB3 H 1 1.647 . . 1 . . . . A 35 LEU HB3 . 25488 1 171 . 1 1 36 36 LEU HD11 H 1 0.392 . . 1 . . . . A 35 LEU HD11 . 25488 1 172 . 1 1 36 36 LEU HD12 H 1 0.392 . . 1 . . . . A 35 LEU HD12 . 25488 1 173 . 1 1 36 36 LEU HD13 H 1 0.392 . . 1 . . . . A 35 LEU HD13 . 25488 1 174 . 1 1 36 36 LEU CD1 C 13 24.013 . . 1 . . . . A 35 LEU CD1 . 25488 1 175 . 1 1 36 36 LEU N N 15 125.335 . . 1 . . . . A 35 LEU N . 25488 1 176 . 1 1 37 37 GLU H H 1 8.239 . . 1 . . . . A 36 GLU H . 25488 1 177 . 1 1 37 37 GLU HA H 1 3.943 . . 1 . . . . A 36 GLU HA . 25488 1 178 . 1 1 37 37 GLU HB2 H 1 2.234 . . 1 . . . . A 36 GLU HB2 . 25488 1 179 . 1 1 37 37 GLU HG2 H 1 2.498 . . 2 . . . . A 36 GLU HG2 . 25488 1 180 . 1 1 37 37 GLU HG3 H 1 2.071 . . 2 . . . . A 36 GLU HG3 . 25488 1 181 . 1 1 37 37 GLU N N 15 119.302 . . 1 . . . . A 36 GLU N . 25488 1 182 . 1 1 38 38 ALA H H 1 7.898 . . 1 . . . . A 37 ALA H . 25488 1 183 . 1 1 38 38 ALA HA H 1 4.047 . . 1 . . . . A 37 ALA HA . 25488 1 184 . 1 1 38 38 ALA HB1 H 1 1.606 . . 1 . . . . A 37 ALA HB1 . 25488 1 185 . 1 1 38 38 ALA HB2 H 1 1.606 . . 1 . . . . A 37 ALA HB2 . 25488 1 186 . 1 1 38 38 ALA HB3 H 1 1.606 . . 1 . . . . A 37 ALA HB3 . 25488 1 187 . 1 1 38 38 ALA N N 15 120.683 . . 1 . . . . A 37 ALA N . 25488 1 188 . 1 1 39 39 LYS H H 1 8.217 . . 1 . . . . A 38 LYS H . 25488 1 189 . 1 1 39 39 LYS HA H 1 4.333 . . 1 . . . . A 38 LYS HA . 25488 1 190 . 1 1 39 39 LYS HB2 H 1 2.058 . . 1 . . . . A 38 LYS HB2 . 25488 1 191 . 1 1 39 39 LYS HB3 H 1 2.058 . . 1 . . . . A 38 LYS HB3 . 25488 1 192 . 1 1 39 39 LYS N N 15 119.470 . . 1 . . . . A 38 LYS N . 25488 1 193 . 1 1 40 40 LEU H H 1 8.658 . . 1 . . . . A 39 LEU H . 25488 1 194 . 1 1 40 40 LEU HA H 1 3.914 . . 1 . . . . A 39 LEU HA . 25488 1 195 . 1 1 40 40 LEU HB2 H 1 1.809 . . 2 . . . . A 39 LEU HB2 . 25488 1 196 . 1 1 40 40 LEU HB3 H 1 1.574 . . 2 . . . . A 39 LEU HB3 . 25488 1 197 . 1 1 40 40 LEU HG H 1 1.302 . . 1 . . . . A 39 LEU HG . 25488 1 198 . 1 1 40 40 LEU HD11 H 1 0.446 . . 1 . . . . A 39 LEU HD11 . 25488 1 199 . 1 1 40 40 LEU HD12 H 1 0.446 . . 1 . . . . A 39 LEU HD12 . 25488 1 200 . 1 1 40 40 LEU HD13 H 1 0.446 . . 1 . . . . A 39 LEU HD13 . 25488 1 201 . 1 1 40 40 LEU HD21 H 1 0.616 . . 1 . . . . A 39 LEU HD21 . 25488 1 202 . 1 1 40 40 LEU HD22 H 1 0.616 . . 1 . . . . A 39 LEU HD22 . 25488 1 203 . 1 1 40 40 LEU HD23 H 1 0.616 . . 1 . . . . A 39 LEU HD23 . 25488 1 204 . 1 1 40 40 LEU CD1 C 13 24.461 . . 1 . . . . A 39 LEU CD1 . 25488 1 205 . 1 1 40 40 LEU CD2 C 13 25.122 . . 1 . . . . A 39 LEU CD2 . 25488 1 206 . 1 1 40 40 LEU N N 15 122.664 . . 1 . . . . A 39 LEU N . 25488 1 207 . 1 1 41 41 LYS H H 1 8.221 . . 1 . . . . A 40 LYS H . 25488 1 208 . 1 1 41 41 LYS HA H 1 4.673 . . 1 . . . . A 40 LYS HA . 25488 1 209 . 1 1 41 41 LYS HB2 H 1 2.073 . . 2 . . . . A 40 LYS HB2 . 25488 1 210 . 1 1 41 41 LYS HB3 H 1 1.797 . . 2 . . . . A 40 LYS HB3 . 25488 1 211 . 1 1 41 41 LYS N N 15 118.301 . . 1 . . . . A 40 LYS N . 25488 1 212 . 1 1 42 42 GLU H H 1 7.736 . . 1 . . . . A 41 GLU H . 25488 1 213 . 1 1 42 42 GLU HA H 1 4.068 . . 1 . . . . A 41 GLU HA . 25488 1 214 . 1 1 42 42 GLU HB2 H 1 2.451 . . 1 . . . . A 41 GLU HB2 . 25488 1 215 . 1 1 42 42 GLU HB3 H 1 2.451 . . 1 . . . . A 41 GLU HB3 . 25488 1 216 . 1 1 42 42 GLU HG2 H 1 2.679 . . 2 . . . . A 41 GLU HG2 . 25488 1 217 . 1 1 42 42 GLU HG3 H 1 2.456 . . 2 . . . . A 41 GLU HG3 . 25488 1 218 . 1 1 42 42 GLU N N 15 121.462 . . 1 . . . . A 41 GLU N . 25488 1 219 . 1 1 43 43 MET H H 1 7.672 . . 1 . . . . A 42 MET H . 25488 1 220 . 1 1 43 43 MET HA H 1 4.046 . . 1 . . . . A 42 MET HA . 25488 1 221 . 1 1 43 43 MET HB2 H 1 1.733 . . 2 . . . . A 42 MET HB2 . 25488 1 222 . 1 1 43 43 MET HB3 H 1 0.691 . . 2 . . . . A 42 MET HB3 . 25488 1 223 . 1 1 43 43 MET HE1 H 1 1.619 . . 1 . . . . A 42 MET HE1 . 25488 1 224 . 1 1 43 43 MET HE2 H 1 1.619 . . 1 . . . . A 42 MET HE2 . 25488 1 225 . 1 1 43 43 MET HE3 H 1 1.619 . . 1 . . . . A 42 MET HE3 . 25488 1 226 . 1 1 43 43 MET N N 15 123.761 . . 1 . . . . A 42 MET N . 25488 1 227 . 1 1 44 44 GLN H H 1 8.904 . . 1 . . . . A 43 GLN H . 25488 1 228 . 1 1 44 44 GLN HA H 1 3.796 . . 1 . . . . A 43 GLN HA . 25488 1 229 . 1 1 44 44 GLN HB2 H 1 2.049 . . 1 . . . . A 43 GLN HB2 . 25488 1 230 . 1 1 44 44 GLN HG2 H 1 2.645 . . 1 . . . . A 43 GLN HG2 . 25488 1 231 . 1 1 44 44 GLN HE21 H 1 5.825 . . 1 . . . . A 43 GLN HE21 . 25488 1 232 . 1 1 44 44 GLN HE22 H 1 6.531 . . 1 . . . . A 43 GLN HE22 . 25488 1 233 . 1 1 44 44 GLN N N 15 120.035 . . 1 . . . . A 43 GLN N . 25488 1 234 . 1 1 44 44 GLN NE2 N 15 110.125 . . 1 . . . . A 43 GLN NE2 . 25488 1 235 . 1 1 45 45 LYS H H 1 8.511 . . 1 . . . . A 44 LYS H . 25488 1 236 . 1 1 45 45 LYS HA H 1 4.052 . . 1 . . . . A 44 LYS HA . 25488 1 237 . 1 1 45 45 LYS HB2 H 1 2.095 . . 2 . . . . A 44 LYS HB2 . 25488 1 238 . 1 1 45 45 LYS HB3 H 1 1.890 . . 2 . . . . A 44 LYS HB3 . 25488 1 239 . 1 1 45 45 LYS HG2 H 1 0.974 . . 1 . . . . A 44 LYS HG2 . 25488 1 240 . 1 1 45 45 LYS HG3 H 1 0.974 . . 1 . . . . A 44 LYS HG3 . 25488 1 241 . 1 1 45 45 LYS HD2 H 1 1.505 . . 1 . . . . A 44 LYS HD2 . 25488 1 242 . 1 1 45 45 LYS HD3 H 1 1.505 . . 1 . . . . A 44 LYS HD3 . 25488 1 243 . 1 1 45 45 LYS HE2 H 1 2.444 . . 1 . . . . A 44 LYS HE2 . 25488 1 244 . 1 1 45 45 LYS HE3 H 1 2.444 . . 1 . . . . A 44 LYS HE3 . 25488 1 245 . 1 1 45 45 LYS N N 15 119.131 . . 1 . . . . A 44 LYS N . 25488 1 246 . 1 1 46 46 PHE H H 1 8.438 . . 1 . . . . A 45 PHE H . 25488 1 247 . 1 1 46 46 PHE HA H 1 3.850 . . 1 . . . . A 45 PHE HA . 25488 1 248 . 1 1 46 46 PHE HB2 H 1 3.594 . . 2 . . . . A 45 PHE HB2 . 25488 1 249 . 1 1 46 46 PHE HB3 H 1 3.324 . . 2 . . . . A 45 PHE HB3 . 25488 1 250 . 1 1 46 46 PHE HD1 H 1 6.415 . . 1 . . . . A 45 PHE HD1 . 25488 1 251 . 1 1 46 46 PHE HD2 H 1 6.415 . . 1 . . . . A 45 PHE HD2 . 25488 1 252 . 1 1 46 46 PHE N N 15 123.544 . . 1 . . . . A 45 PHE N . 25488 1 253 . 1 1 47 47 PHE H H 1 8.273 . . 1 . . . . A 46 PHE H . 25488 1 254 . 1 1 47 47 PHE HA H 1 4.582 . . 1 . . . . A 46 PHE HA . 25488 1 255 . 1 1 47 47 PHE HB2 H 1 3.567 . . 2 . . . . A 46 PHE HB2 . 25488 1 256 . 1 1 47 47 PHE HB3 H 1 2.826 . . 2 . . . . A 46 PHE HB3 . 25488 1 257 . 1 1 47 47 PHE N N 15 112.789 . . 1 . . . . A 46 PHE N . 25488 1 258 . 1 1 48 48 GLY H H 1 7.922 . . 1 . . . . A 47 GLY H . 25488 1 259 . 1 1 48 48 GLY HA2 H 1 3.991 . . 1 . . . . A 47 GLY HA2 . 25488 1 260 . 1 1 48 48 GLY HA3 H 1 3.991 . . 1 . . . . A 47 GLY HA3 . 25488 1 261 . 1 1 48 48 GLY N N 15 110.408 . . 1 . . . . A 47 GLY N . 25488 1 262 . 1 1 49 49 LEU H H 1 8.747 . . 1 . . . . A 48 LEU H . 25488 1 263 . 1 1 49 49 LEU HB2 H 1 1.440 . . 2 . . . . A 48 LEU HB2 . 25488 1 264 . 1 1 49 49 LEU HB3 H 1 1.689 . . 2 . . . . A 48 LEU HB3 . 25488 1 265 . 1 1 49 49 LEU HG H 1 1.681 . . 1 . . . . A 48 LEU HG . 25488 1 266 . 1 1 49 49 LEU HD11 H 1 0.931 . . 1 . . . . A 48 LEU HD11 . 25488 1 267 . 1 1 49 49 LEU HD12 H 1 0.931 . . 1 . . . . A 48 LEU HD12 . 25488 1 268 . 1 1 49 49 LEU HD13 H 1 0.931 . . 1 . . . . A 48 LEU HD13 . 25488 1 269 . 1 1 49 49 LEU HD21 H 1 0.867 . . 1 . . . . A 48 LEU HD21 . 25488 1 270 . 1 1 49 49 LEU HD22 H 1 0.867 . . 1 . . . . A 48 LEU HD22 . 25488 1 271 . 1 1 49 49 LEU HD23 H 1 0.867 . . 1 . . . . A 48 LEU HD23 . 25488 1 272 . 1 1 49 49 LEU CD2 C 13 22.025 . . 1 . . . . A 48 LEU CD2 . 25488 1 273 . 1 1 49 49 LEU N N 15 121.853 . . 1 . . . . A 48 LEU N . 25488 1 274 . 1 1 50 50 PRO HA H 1 4.201 . . 1 . . . . A 49 PRO HA . 25488 1 275 . 1 1 51 51 ILE H H 1 8.529 . . 1 . . . . A 50 ILE H . 25488 1 276 . 1 1 51 51 ILE HB H 1 1.912 . . 1 . . . . A 50 ILE HB . 25488 1 277 . 1 1 51 51 ILE HG12 H 1 1.887 . . 2 . . . . A 50 ILE HG12 . 25488 1 278 . 1 1 51 51 ILE HG13 H 1 0.939 . . 2 . . . . A 50 ILE HG13 . 25488 1 279 . 1 1 51 51 ILE HG21 H 1 0.975 . . 1 . . . . A 50 ILE HG21 . 25488 1 280 . 1 1 51 51 ILE HG22 H 1 0.975 . . 1 . . . . A 50 ILE HG22 . 25488 1 281 . 1 1 51 51 ILE HG23 H 1 0.975 . . 1 . . . . A 50 ILE HG23 . 25488 1 282 . 1 1 51 51 ILE HD11 H 1 0.951 . . 1 . . . . A 50 ILE HD11 . 25488 1 283 . 1 1 51 51 ILE HD12 H 1 0.951 . . 1 . . . . A 50 ILE HD12 . 25488 1 284 . 1 1 51 51 ILE HD13 H 1 0.951 . . 1 . . . . A 50 ILE HD13 . 25488 1 285 . 1 1 51 51 ILE CD1 C 13 13.804 . . 1 . . . . A 50 ILE CD1 . 25488 1 286 . 1 1 51 51 ILE N N 15 127.000 . . 1 . . . . A 50 ILE N . 25488 1 287 . 1 1 52 52 THR H H 1 7.980 . . 1 . . . . A 51 THR H . 25488 1 288 . 1 1 52 52 THR HG21 H 1 1.042 . . 1 . . . . A 51 THR HG21 . 25488 1 289 . 1 1 52 52 THR HG22 H 1 1.042 . . 1 . . . . A 51 THR HG22 . 25488 1 290 . 1 1 52 52 THR HG23 H 1 1.042 . . 1 . . . . A 51 THR HG23 . 25488 1 291 . 1 1 52 52 THR N N 15 116.519 . . 1 . . . . A 51 THR N . 25488 1 292 . 1 1 53 53 GLY H H 1 9.483 . . 1 . . . . A 52 GLY H . 25488 1 293 . 1 1 53 53 GLY HA2 H 1 4.039 . . 1 . . . . A 52 GLY HA2 . 25488 1 294 . 1 1 53 53 GLY N N 15 112.725 . . 1 . . . . A 52 GLY N . 25488 1 295 . 1 1 54 54 MET H H 1 7.969 . . 1 . . . . A 53 MET H . 25488 1 296 . 1 1 54 54 MET HA H 1 4.044 . . 1 . . . . A 53 MET HA . 25488 1 297 . 1 1 54 54 MET HB2 H 1 2.011 . . 2 . . . . A 53 MET HB2 . 25488 1 298 . 1 1 54 54 MET HB3 H 1 1.809 . . 2 . . . . A 53 MET HB3 . 25488 1 299 . 1 1 54 54 MET HG2 H 1 2.534 . . 1 . . . . A 53 MET HG2 . 25488 1 300 . 1 1 54 54 MET HG3 H 1 2.534 . . 1 . . . . A 53 MET HG3 . 25488 1 301 . 1 1 54 54 MET N N 15 116.735 . . 1 . . . . A 53 MET N . 25488 1 302 . 1 1 55 55 LEU H H 1 7.926 . . 1 . . . . A 54 LEU H . 25488 1 303 . 1 1 55 55 LEU HA H 1 3.706 . . 1 . . . . A 54 LEU HA . 25488 1 304 . 1 1 55 55 LEU HG H 1 1.127 . . 1 . . . . A 54 LEU HG . 25488 1 305 . 1 1 55 55 LEU HD21 H 1 0.050 . . 1 . . . . A 54 LEU HD21 . 25488 1 306 . 1 1 55 55 LEU HD22 H 1 0.050 . . 1 . . . . A 54 LEU HD22 . 25488 1 307 . 1 1 55 55 LEU HD23 H 1 0.050 . . 1 . . . . A 54 LEU HD23 . 25488 1 308 . 1 1 55 55 LEU CD2 C 13 23.947 . . 1 . . . . A 54 LEU CD2 . 25488 1 309 . 1 1 55 55 LEU N N 15 122.602 . . 1 . . . . A 54 LEU N . 25488 1 310 . 1 1 56 56 ASN H H 1 6.555 . . 1 . . . . A 55 ASN H . 25488 1 311 . 1 1 56 56 ASN HA H 1 4.740 . . 1 . . . . A 55 ASN HA . 25488 1 312 . 1 1 56 56 ASN HD22 H 1 7.340 . . 1 . . . . A 55 ASN HD22 . 25488 1 313 . 1 1 56 56 ASN N N 15 115.755 . . 1 . . . . A 55 ASN N . 25488 1 314 . 1 1 57 57 SER H H 1 8.205 . . 1 . . . . A 56 SER H . 25488 1 315 . 1 1 57 57 SER HA H 1 4.662 . . 1 . . . . A 56 SER HA . 25488 1 316 . 1 1 57 57 SER HB2 H 1 3.911 . . 1 . . . . A 56 SER HB2 . 25488 1 317 . 1 1 57 57 SER HB3 H 1 3.911 . . 1 . . . . A 56 SER HB3 . 25488 1 318 . 1 1 57 57 SER N N 15 121.450 . . 1 . . . . A 56 SER N . 25488 1 319 . 1 1 58 58 ARG H H 1 7.883 . . 1 . . . . A 57 ARG H . 25488 1 320 . 1 1 58 58 ARG HA H 1 4.206 . . 1 . . . . A 57 ARG HA . 25488 1 321 . 1 1 58 58 ARG HB2 H 1 1.975 . . 1 . . . . A 57 ARG HB2 . 25488 1 322 . 1 1 58 58 ARG HB3 H 1 1.975 . . 1 . . . . A 57 ARG HB3 . 25488 1 323 . 1 1 58 58 ARG HG2 H 1 1.727 . . 1 . . . . A 57 ARG HG2 . 25488 1 324 . 1 1 58 58 ARG HG3 H 1 1.727 . . 1 . . . . A 57 ARG HG3 . 25488 1 325 . 1 1 58 58 ARG HD2 H 1 3.281 . . 1 . . . . A 57 ARG HD2 . 25488 1 326 . 1 1 58 58 ARG HD3 H 1 3.281 . . 1 . . . . A 57 ARG HD3 . 25488 1 327 . 1 1 58 58 ARG N N 15 123.219 . . 1 . . . . A 57 ARG N . 25488 1 328 . 1 1 59 59 VAL H H 1 7.594 . . 1 . . . . A 58 VAL H . 25488 1 329 . 1 1 59 59 VAL HA H 1 3.300 . . 1 . . . . A 58 VAL HA . 25488 1 330 . 1 1 59 59 VAL HB H 1 2.048 . . 1 . . . . A 58 VAL HB . 25488 1 331 . 1 1 59 59 VAL HG11 H 1 0.832 . . 1 . . . . A 58 VAL HG11 . 25488 1 332 . 1 1 59 59 VAL HG12 H 1 0.832 . . 1 . . . . A 58 VAL HG12 . 25488 1 333 . 1 1 59 59 VAL HG13 H 1 0.832 . . 1 . . . . A 58 VAL HG13 . 25488 1 334 . 1 1 59 59 VAL HG21 H 1 1.078 . . 1 . . . . A 58 VAL HG21 . 25488 1 335 . 1 1 59 59 VAL HG22 H 1 1.078 . . 1 . . . . A 58 VAL HG22 . 25488 1 336 . 1 1 59 59 VAL HG23 H 1 1.078 . . 1 . . . . A 58 VAL HG23 . 25488 1 337 . 1 1 59 59 VAL CG1 C 13 22.025 . . 1 . . . . A 58 VAL CG1 . 25488 1 338 . 1 1 59 59 VAL CG2 C 13 22.985 . . 1 . . . . A 58 VAL CG2 . 25488 1 339 . 1 1 59 59 VAL N N 15 118.843 . . 1 . . . . A 58 VAL N . 25488 1 340 . 1 1 60 60 ILE H H 1 7.326 . . 1 . . . . A 59 ILE H . 25488 1 341 . 1 1 60 60 ILE HA H 1 3.469 . . 1 . . . . A 59 ILE HA . 25488 1 342 . 1 1 60 60 ILE HB H 1 1.833 . . 1 . . . . A 59 ILE HB . 25488 1 343 . 1 1 60 60 ILE HG12 H 1 1.163 . . 2 . . . . A 59 ILE HG12 . 25488 1 344 . 1 1 60 60 ILE HG13 H 1 1.218 . . 2 . . . . A 59 ILE HG13 . 25488 1 345 . 1 1 60 60 ILE HG21 H 1 0.742 . . 1 . . . . A 59 ILE HG21 . 25488 1 346 . 1 1 60 60 ILE HG22 H 1 0.742 . . 1 . . . . A 59 ILE HG22 . 25488 1 347 . 1 1 60 60 ILE HG23 H 1 0.742 . . 1 . . . . A 59 ILE HG23 . 25488 1 348 . 1 1 60 60 ILE HD11 H 1 0.631 . . 1 . . . . A 59 ILE HD11 . 25488 1 349 . 1 1 60 60 ILE HD12 H 1 0.631 . . 1 . . . . A 59 ILE HD12 . 25488 1 350 . 1 1 60 60 ILE HD13 H 1 0.631 . . 1 . . . . A 59 ILE HD13 . 25488 1 351 . 1 1 60 60 ILE CD1 C 13 10.875 . . 1 . . . . A 59 ILE CD1 . 25488 1 352 . 1 1 60 60 ILE N N 15 119.212 . . 1 . . . . A 59 ILE N . 25488 1 353 . 1 1 61 61 GLU H H 1 7.880 . . 1 . . . . A 60 GLU H . 25488 1 354 . 1 1 61 61 GLU N N 15 119.544 . . 1 . . . . A 60 GLU N . 25488 1 355 . 1 1 62 62 ILE H H 1 7.217 . . 1 . . . . A 61 ILE H . 25488 1 356 . 1 1 62 62 ILE HA H 1 3.442 . . 1 . . . . A 61 ILE HA . 25488 1 357 . 1 1 62 62 ILE HB H 1 1.501 . . 1 . . . . A 61 ILE HB . 25488 1 358 . 1 1 62 62 ILE HG13 H 1 1.155 . . 1 . . . . A 61 ILE HG13 . 25488 1 359 . 1 1 62 62 ILE HG21 H 1 -0.189 . . 1 . . . . A 61 ILE HG21 . 25488 1 360 . 1 1 62 62 ILE HG22 H 1 -0.189 . . 1 . . . . A 61 ILE HG22 . 25488 1 361 . 1 1 62 62 ILE HG23 H 1 -0.189 . . 1 . . . . A 61 ILE HG23 . 25488 1 362 . 1 1 62 62 ILE HD11 H 1 0.701 . . 1 . . . . A 61 ILE HD11 . 25488 1 363 . 1 1 62 62 ILE HD12 H 1 0.701 . . 1 . . . . A 61 ILE HD12 . 25488 1 364 . 1 1 62 62 ILE HD13 H 1 0.701 . . 1 . . . . A 61 ILE HD13 . 25488 1 365 . 1 1 62 62 ILE CD1 C 13 12.685 . . 1 . . . . A 61 ILE CD1 . 25488 1 366 . 1 1 62 62 ILE N N 15 118.812 . . 1 . . . . A 61 ILE N . 25488 1 367 . 1 1 63 63 MET H H 1 7.820 . . 1 . . . . A 62 MET H . 25488 1 368 . 1 1 63 63 MET HA H 1 3.419 . . 1 . . . . A 62 MET HA . 25488 1 369 . 1 1 63 63 MET HB2 H 1 1.712 . . 2 . . . . A 62 MET HB2 . 25488 1 370 . 1 1 63 63 MET HB3 H 1 1.515 . . 2 . . . . A 62 MET HB3 . 25488 1 371 . 1 1 63 63 MET HG3 H 1 0.340 . . 1 . . . . A 62 MET HG3 . 25488 1 372 . 1 1 63 63 MET N N 15 120.202 . . 1 . . . . A 62 MET N . 25488 1 373 . 1 1 64 64 GLN H H 1 7.442 . . 1 . . . . A 63 GLN H . 25488 1 374 . 1 1 64 64 GLN HA H 1 4.241 . . 1 . . . . A 63 GLN HA . 25488 1 375 . 1 1 64 64 GLN HB2 H 1 2.054 . . 2 . . . . A 63 GLN HB2 . 25488 1 376 . 1 1 64 64 GLN HB3 H 1 2.138 . . 2 . . . . A 63 GLN HB3 . 25488 1 377 . 1 1 64 64 GLN HG2 H 1 2.541 . . 2 . . . . A 63 GLN HG2 . 25488 1 378 . 1 1 64 64 GLN HG3 H 1 2.376 . . 2 . . . . A 63 GLN HG3 . 25488 1 379 . 1 1 64 64 GLN N N 15 116.274 . . 1 . . . . A 63 GLN N . 25488 1 380 . 1 1 65 65 LYS H H 1 7.474 . . 1 . . . . A 64 LYS H . 25488 1 381 . 1 1 65 65 LYS HA H 1 4.499 . . 1 . . . . A 64 LYS HA . 25488 1 382 . 1 1 65 65 LYS HG2 H 1 1.898 . . 1 . . . . A 64 LYS HG2 . 25488 1 383 . 1 1 65 65 LYS HG3 H 1 1.898 . . 1 . . . . A 64 LYS HG3 . 25488 1 384 . 1 1 65 65 LYS HE2 H 1 2.951 . . 1 . . . . A 64 LYS HE2 . 25488 1 385 . 1 1 65 65 LYS HE3 H 1 2.951 . . 1 . . . . A 64 LYS HE3 . 25488 1 386 . 1 1 65 65 LYS N N 15 121.450 . . 1 . . . . A 64 LYS N . 25488 1 387 . 1 1 67 67 ARG H H 1 8.151 . . 1 . . . . A 66 ARG H . 25488 1 388 . 1 1 67 67 ARG HA H 1 4.439 . . 1 . . . . A 66 ARG HA . 25488 1 389 . 1 1 67 67 ARG HB2 H 1 1.689 . . 1 . . . . A 66 ARG HB2 . 25488 1 390 . 1 1 67 67 ARG HB3 H 1 1.689 . . 1 . . . . A 66 ARG HB3 . 25488 1 391 . 1 1 67 67 ARG N N 15 113.173 . . 1 . . . . A 66 ARG N . 25488 1 392 . 1 1 68 68 CYS H H 1 7.709 . . 1 . . . . A 67 CYS H . 25488 1 393 . 1 1 68 68 CYS HA H 1 4.420 . . 1 . . . . A 67 CYS HA . 25488 1 394 . 1 1 68 68 CYS HB3 H 1 2.755 . . 1 . . . . A 67 CYS HB3 . 25488 1 395 . 1 1 68 68 CYS N N 15 121.794 . . 1 . . . . A 67 CYS N . 25488 1 396 . 1 1 69 69 GLY H H 1 9.707 . . 1 . . . . A 68 GLY H . 25488 1 397 . 1 1 69 69 GLY HA2 H 1 4.395 . . 1 . . . . A 68 GLY HA2 . 25488 1 398 . 1 1 69 69 GLY HA3 H 1 4.395 . . 1 . . . . A 68 GLY HA3 . 25488 1 399 . 1 1 69 69 GLY N N 15 116.255 . . 1 . . . . A 68 GLY N . 25488 1 400 . 1 1 70 70 VAL H H 1 9.118 . . 1 . . . . A 69 VAL H . 25488 1 401 . 1 1 70 70 VAL HA H 1 3.807 . . 1 . . . . A 69 VAL HA . 25488 1 402 . 1 1 70 70 VAL HB H 1 1.744 . . 1 . . . . A 69 VAL HB . 25488 1 403 . 1 1 70 70 VAL HG11 H 1 0.652 . . 1 . . . . A 69 VAL HG11 . 25488 1 404 . 1 1 70 70 VAL HG12 H 1 0.652 . . 1 . . . . A 69 VAL HG12 . 25488 1 405 . 1 1 70 70 VAL HG13 H 1 0.652 . . 1 . . . . A 69 VAL HG13 . 25488 1 406 . 1 1 70 70 VAL HG21 H 1 0.312 . . 1 . . . . A 69 VAL HG21 . 25488 1 407 . 1 1 70 70 VAL HG22 H 1 0.312 . . 1 . . . . A 69 VAL HG22 . 25488 1 408 . 1 1 70 70 VAL HG23 H 1 0.312 . . 1 . . . . A 69 VAL HG23 . 25488 1 409 . 1 1 70 70 VAL CG1 C 13 19.846 . . 1 . . . . A 69 VAL CG1 . 25488 1 410 . 1 1 70 70 VAL CG2 C 13 22.642 . . 1 . . . . A 69 VAL CG2 . 25488 1 411 . 1 1 70 70 VAL N N 15 126.541 . . 1 . . . . A 69 VAL N . 25488 1 412 . 1 1 71 71 PRO HB2 H 1 2.212 . . 2 . . . . A 70 PRO HB2 . 25488 1 413 . 1 1 71 71 PRO HB3 H 1 1.706 . . 2 . . . . A 70 PRO HB3 . 25488 1 414 . 1 1 72 72 ASP H H 1 8.067 . . 1 . . . . A 71 ASP H . 25488 1 415 . 1 1 72 72 ASP HA H 1 4.483 . . 1 . . . . A 71 ASP HA . 25488 1 416 . 1 1 72 72 ASP N N 15 119.114 . . 1 . . . . A 71 ASP N . 25488 1 417 . 1 1 73 73 VAL H H 1 6.438 . . 1 . . . . A 72 VAL H . 25488 1 418 . 1 1 73 73 VAL HA H 1 4.281 . . 1 . . . . A 72 VAL HA . 25488 1 419 . 1 1 73 73 VAL HB H 1 2.039 . . 1 . . . . A 72 VAL HB . 25488 1 420 . 1 1 73 73 VAL HG11 H 1 0.905 . . 1 . . . . A 72 VAL HG11 . 25488 1 421 . 1 1 73 73 VAL HG12 H 1 0.905 . . 1 . . . . A 72 VAL HG12 . 25488 1 422 . 1 1 73 73 VAL HG13 H 1 0.905 . . 1 . . . . A 72 VAL HG13 . 25488 1 423 . 1 1 73 73 VAL HG21 H 1 0.730 . . 1 . . . . A 72 VAL HG21 . 25488 1 424 . 1 1 73 73 VAL HG22 H 1 0.730 . . 1 . . . . A 72 VAL HG22 . 25488 1 425 . 1 1 73 73 VAL HG23 H 1 0.730 . . 1 . . . . A 72 VAL HG23 . 25488 1 426 . 1 1 73 73 VAL CG1 C 13 21.708 . . 1 . . . . A 72 VAL CG1 . 25488 1 427 . 1 1 73 73 VAL CG2 C 13 19.400 . . 1 . . . . A 72 VAL CG2 . 25488 1 428 . 1 1 73 73 VAL N N 15 112.988 . . 1 . . . . A 72 VAL N . 25488 1 429 . 1 1 74 74 ALA H H 1 8.171 . . 1 . . . . A 73 ALA H . 25488 1 430 . 1 1 74 74 ALA HA H 1 4.267 . . 1 . . . . A 73 ALA HA . 25488 1 431 . 1 1 74 74 ALA HB1 H 1 1.293 . . 1 . . . . A 73 ALA HB1 . 25488 1 432 . 1 1 74 74 ALA HB2 H 1 1.293 . . 1 . . . . A 73 ALA HB2 . 25488 1 433 . 1 1 74 74 ALA HB3 H 1 1.293 . . 1 . . . . A 73 ALA HB3 . 25488 1 434 . 1 1 74 74 ALA N N 15 125.902 . . 1 . . . . A 73 ALA N . 25488 1 435 . 1 1 75 75 GLU H H 1 8.385 . . 1 . . . . A 74 GLU H . 25488 1 436 . 1 1 75 75 GLU HA H 1 4.083 . . 1 . . . . A 74 GLU HA . 25488 1 437 . 1 1 75 75 GLU HB2 H 1 1.894 . . 1 . . . . A 74 GLU HB2 . 25488 1 438 . 1 1 75 75 GLU HB3 H 1 1.894 . . 1 . . . . A 74 GLU HB3 . 25488 1 439 . 1 1 75 75 GLU HG2 H 1 2.149 . . 1 . . . . A 74 GLU HG2 . 25488 1 440 . 1 1 75 75 GLU HG3 H 1 2.149 . . 1 . . . . A 74 GLU HG3 . 25488 1 441 . 1 1 75 75 GLU N N 15 120.835 . . 1 . . . . A 74 GLU N . 25488 1 442 . 1 1 76 76 TYR H H 1 8.102 . . 1 . . . . A 75 TYR H . 25488 1 443 . 1 1 76 76 TYR HA H 1 4.394 . . 1 . . . . A 75 TYR HA . 25488 1 444 . 1 1 76 76 TYR HB2 H 1 2.941 . . 1 . . . . A 75 TYR HB2 . 25488 1 445 . 1 1 76 76 TYR HB3 H 1 2.941 . . 1 . . . . A 75 TYR HB3 . 25488 1 446 . 1 1 76 76 TYR HD1 H 1 6.999 . . 1 . . . . A 75 TYR HD1 . 25488 1 447 . 1 1 76 76 TYR HD2 H 1 6.999 . . 1 . . . . A 75 TYR HD2 . 25488 1 448 . 1 1 76 76 TYR N N 15 121.820 . . 1 . . . . A 75 TYR N . 25488 1 449 . 1 1 77 77 SER H H 1 7.718 . . 1 . . . . A 76 SER H . 25488 1 450 . 1 1 77 77 SER HB2 H 1 3.730 . . 1 . . . . A 76 SER HB2 . 25488 1 451 . 1 1 77 77 SER HB3 H 1 3.730 . . 1 . . . . A 76 SER HB3 . 25488 1 452 . 1 1 77 77 SER N N 15 117.881 . . 1 . . . . A 76 SER N . 25488 1 453 . 1 1 78 78 LEU H H 1 8.033 . . 1 . . . . A 77 LEU H . 25488 1 454 . 1 1 78 78 LEU HA H 1 4.092 . . 1 . . . . A 77 LEU HA . 25488 1 455 . 1 1 78 78 LEU HB2 H 1 1.368 . . 1 . . . . A 77 LEU HB2 . 25488 1 456 . 1 1 78 78 LEU HB3 H 1 1.368 . . 1 . . . . A 77 LEU HB3 . 25488 1 457 . 1 1 78 78 LEU HD11 H 1 0.810 . . 1 . . . . A 77 LEU HD11 . 25488 1 458 . 1 1 78 78 LEU HD12 H 1 0.810 . . 1 . . . . A 77 LEU HD12 . 25488 1 459 . 1 1 78 78 LEU HD13 H 1 0.810 . . 1 . . . . A 77 LEU HD13 . 25488 1 460 . 1 1 78 78 LEU HD21 H 1 0.751 . . 1 . . . . A 77 LEU HD21 . 25488 1 461 . 1 1 78 78 LEU HD22 H 1 0.751 . . 1 . . . . A 77 LEU HD22 . 25488 1 462 . 1 1 78 78 LEU HD23 H 1 0.751 . . 1 . . . . A 77 LEU HD23 . 25488 1 463 . 1 1 78 78 LEU CD1 C 13 24.625 . . 1 . . . . A 77 LEU CD1 . 25488 1 464 . 1 1 78 78 LEU CD2 C 13 23.530 . . 1 . . . . A 77 LEU CD2 . 25488 1 465 . 1 1 78 78 LEU N N 15 123.835 . . 1 . . . . A 77 LEU N . 25488 1 466 . 1 1 79 79 PHE H H 1 7.822 . . 1 . . . . A 78 PHE H . 25488 1 467 . 1 1 79 79 PHE HA H 1 4.845 . . 1 . . . . A 78 PHE HA . 25488 1 468 . 1 1 79 79 PHE HB2 H 1 3.138 . . 2 . . . . A 78 PHE HB2 . 25488 1 469 . 1 1 79 79 PHE HB3 H 1 2.873 . . 2 . . . . A 78 PHE HB3 . 25488 1 470 . 1 1 79 79 PHE HD1 H 1 7.247 . . 1 . . . . A 78 PHE HD1 . 25488 1 471 . 1 1 79 79 PHE HD2 H 1 7.247 . . 1 . . . . A 78 PHE HD2 . 25488 1 472 . 1 1 79 79 PHE N N 15 118.893 . . 1 . . . . A 78 PHE N . 25488 1 473 . 1 1 80 80 PRO HA H 1 4.331 . . 1 . . . . A 79 PRO HA . 25488 1 474 . 1 1 80 80 PRO HB2 H 1 1.912 . . 2 . . . . A 79 PRO HB2 . 25488 1 475 . 1 1 80 80 PRO HB3 H 1 2.182 . . 2 . . . . A 79 PRO HB3 . 25488 1 476 . 1 1 80 80 PRO HD2 H 1 3.627 . . 1 . . . . A 79 PRO HD2 . 25488 1 477 . 1 1 80 80 PRO HD3 H 1 3.627 . . 1 . . . . A 79 PRO HD3 . 25488 1 478 . 1 1 81 81 ASN H H 1 8.106 . . 1 . . . . A 80 ASN H . 25488 1 479 . 1 1 81 81 ASN HA H 1 4.680 . . 1 . . . . A 80 ASN HA . 25488 1 480 . 1 1 81 81 ASN HB2 H 1 2.706 . . 1 . . . . A 80 ASN HB2 . 25488 1 481 . 1 1 81 81 ASN HB3 H 1 2.706 . . 1 . . . . A 80 ASN HB3 . 25488 1 482 . 1 1 81 81 ASN HD21 H 1 6.773 . . 1 . . . . A 80 ASN HD21 . 25488 1 483 . 1 1 81 81 ASN HD22 H 1 7.463 . . 1 . . . . A 80 ASN HD22 . 25488 1 484 . 1 1 81 81 ASN N N 15 118.184 . . 1 . . . . A 80 ASN N . 25488 1 485 . 1 1 82 82 SER HA H 1 4.636 . . 1 . . . . A 81 SER HA . 25488 1 486 . 1 1 83 83 PRO HB3 H 1 2.078 . . 1 . . . . A 82 PRO HB3 . 25488 1 487 . 1 1 83 83 PRO HG2 H 1 1.921 . . 1 . . . . A 82 PRO HG2 . 25488 1 488 . 1 1 83 83 PRO HG3 H 1 1.921 . . 1 . . . . A 82 PRO HG3 . 25488 1 489 . 1 1 83 83 PRO HD3 H 1 3.566 . . 1 . . . . A 82 PRO HD3 . 25488 1 490 . 1 1 84 84 LYS H H 1 7.361 . . 1 . . . . A 83 LYS H . 25488 1 491 . 1 1 84 84 LYS HA H 1 4.223 . . 1 . . . . A 83 LYS HA . 25488 1 492 . 1 1 84 84 LYS HB3 H 1 1.677 . . 1 . . . . A 83 LYS HB3 . 25488 1 493 . 1 1 84 84 LYS HG2 H 1 1.225 . . 2 . . . . A 83 LYS HG2 . 25488 1 494 . 1 1 84 84 LYS HG3 H 1 0.938 . . 2 . . . . A 83 LYS HG3 . 25488 1 495 . 1 1 84 84 LYS HE2 H 1 2.818 . . 1 . . . . A 83 LYS HE2 . 25488 1 496 . 1 1 84 84 LYS HE3 H 1 2.818 . . 1 . . . . A 83 LYS HE3 . 25488 1 497 . 1 1 84 84 LYS N N 15 114.696 . . 1 . . . . A 83 LYS N . 25488 1 498 . 1 1 85 85 TRP H H 1 8.020 . . 1 . . . . A 84 TRP H . 25488 1 499 . 1 1 85 85 TRP HA H 1 4.003 . . 1 . . . . A 84 TRP HA . 25488 1 500 . 1 1 85 85 TRP HB2 H 1 3.530 . . 2 . . . . A 84 TRP HB2 . 25488 1 501 . 1 1 85 85 TRP HB3 H 1 3.088 . . 2 . . . . A 84 TRP HB3 . 25488 1 502 . 1 1 85 85 TRP HD1 H 1 7.330 . . 1 . . . . A 84 TRP HD1 . 25488 1 503 . 1 1 85 85 TRP HE1 H 1 10.173 . . 1 . . . . A 84 TRP HE1 . 25488 1 504 . 1 1 85 85 TRP N N 15 122.459 . . 1 . . . . A 84 TRP N . 25488 1 505 . 1 1 85 85 TRP NE1 N 15 128.204 . . 1 . . . . A 84 TRP NE1 . 25488 1 506 . 1 1 86 86 THR H H 1 8.833 . . 1 . . . . A 85 THR H . 25488 1 507 . 1 1 86 86 THR HA H 1 4.586 . . 1 . . . . A 85 THR HA . 25488 1 508 . 1 1 86 86 THR HB H 1 4.555 . . 1 . . . . A 85 THR HB . 25488 1 509 . 1 1 86 86 THR HG21 H 1 1.232 . . 1 . . . . A 85 THR HG21 . 25488 1 510 . 1 1 86 86 THR HG22 H 1 1.232 . . 1 . . . . A 85 THR HG22 . 25488 1 511 . 1 1 86 86 THR HG23 H 1 1.232 . . 1 . . . . A 85 THR HG23 . 25488 1 512 . 1 1 86 86 THR N N 15 113.482 . . 1 . . . . A 85 THR N . 25488 1 513 . 1 1 87 87 SER H H 1 7.724 . . 1 . . . . A 86 SER H . 25488 1 514 . 1 1 87 87 SER HA H 1 4.665 . . 1 . . . . A 86 SER HA . 25488 1 515 . 1 1 87 87 SER HB2 H 1 4.128 . . 2 . . . . A 86 SER HB2 . 25488 1 516 . 1 1 87 87 SER HB3 H 1 3.963 . . 2 . . . . A 86 SER HB3 . 25488 1 517 . 1 1 87 87 SER N N 15 117.316 . . 1 . . . . A 86 SER N . 25488 1 518 . 1 1 88 88 LYS H H 1 8.312 . . 1 . . . . A 87 LYS H . 25488 1 519 . 1 1 88 88 LYS HA H 1 4.139 . . 1 . . . . A 87 LYS HA . 25488 1 520 . 1 1 88 88 LYS HB2 H 1 1.963 . . 1 . . . . A 87 LYS HB2 . 25488 1 521 . 1 1 88 88 LYS HB3 H 1 1.963 . . 1 . . . . A 87 LYS HB3 . 25488 1 522 . 1 1 88 88 LYS HG2 H 1 1.561 . . 1 . . . . A 87 LYS HG2 . 25488 1 523 . 1 1 88 88 LYS HG3 H 1 1.561 . . 1 . . . . A 87 LYS HG3 . 25488 1 524 . 1 1 88 88 LYS N N 15 120.411 . . 1 . . . . A 87 LYS N . 25488 1 525 . 1 1 89 89 VAL H H 1 7.425 . . 1 . . . . A 88 VAL H . 25488 1 526 . 1 1 89 89 VAL HA H 1 4.651 . . 1 . . . . A 88 VAL HA . 25488 1 527 . 1 1 89 89 VAL HB H 1 1.792 . . 1 . . . . A 88 VAL HB . 25488 1 528 . 1 1 89 89 VAL HG11 H 1 0.706 . . 1 . . . . A 88 VAL HG11 . 25488 1 529 . 1 1 89 89 VAL HG12 H 1 0.706 . . 1 . . . . A 88 VAL HG12 . 25488 1 530 . 1 1 89 89 VAL HG13 H 1 0.706 . . 1 . . . . A 88 VAL HG13 . 25488 1 531 . 1 1 89 89 VAL HG21 H 1 0.712 . . 1 . . . . A 88 VAL HG21 . 25488 1 532 . 1 1 89 89 VAL HG22 H 1 0.712 . . 1 . . . . A 88 VAL HG22 . 25488 1 533 . 1 1 89 89 VAL HG23 H 1 0.712 . . 1 . . . . A 88 VAL HG23 . 25488 1 534 . 1 1 89 89 VAL CG1 C 13 20.831 . . 1 . . . . A 88 VAL CG1 . 25488 1 535 . 1 1 89 89 VAL CG2 C 13 20.831 . . 1 . . . . A 88 VAL CG2 . 25488 1 536 . 1 1 89 89 VAL N N 15 117.674 . . 1 . . . . A 88 VAL N . 25488 1 537 . 1 1 90 90 VAL H H 1 8.574 . . 1 . . . . A 89 VAL H . 25488 1 538 . 1 1 90 90 VAL HA H 1 4.141 . . 1 . . . . A 89 VAL HA . 25488 1 539 . 1 1 90 90 VAL HB H 1 1.575 . . 1 . . . . A 89 VAL HB . 25488 1 540 . 1 1 90 90 VAL HG11 H 1 0.188 . . 1 . . . . A 89 VAL HG11 . 25488 1 541 . 1 1 90 90 VAL HG12 H 1 0.188 . . 1 . . . . A 89 VAL HG12 . 25488 1 542 . 1 1 90 90 VAL HG13 H 1 0.188 . . 1 . . . . A 89 VAL HG13 . 25488 1 543 . 1 1 90 90 VAL HG21 H 1 0.367 . . 1 . . . . A 89 VAL HG21 . 25488 1 544 . 1 1 90 90 VAL HG22 H 1 0.367 . . 1 . . . . A 89 VAL HG22 . 25488 1 545 . 1 1 90 90 VAL HG23 H 1 0.367 . . 1 . . . . A 89 VAL HG23 . 25488 1 546 . 1 1 90 90 VAL CG1 C 13 20.055 . . 1 . . . . A 89 VAL CG1 . 25488 1 547 . 1 1 90 90 VAL CG2 C 13 21.508 . . 1 . . . . A 89 VAL CG2 . 25488 1 548 . 1 1 90 90 VAL N N 15 131.493 . . 1 . . . . A 89 VAL N . 25488 1 549 . 1 1 91 91 THR H H 1 9.021 . . 1 . . . . A 90 THR H . 25488 1 550 . 1 1 91 91 THR HA H 1 5.627 . . 1 . . . . A 90 THR HA . 25488 1 551 . 1 1 91 91 THR HB H 1 4.180 . . 1 . . . . A 90 THR HB . 25488 1 552 . 1 1 91 91 THR HG21 H 1 1.140 . . 1 . . . . A 90 THR HG21 . 25488 1 553 . 1 1 91 91 THR HG22 H 1 1.140 . . 1 . . . . A 90 THR HG22 . 25488 1 554 . 1 1 91 91 THR HG23 H 1 1.140 . . 1 . . . . A 90 THR HG23 . 25488 1 555 . 1 1 91 91 THR N N 15 118.245 . . 1 . . . . A 90 THR N . 25488 1 556 . 1 1 92 92 TYR H H 1 8.555 . . 1 . . . . A 91 TYR H . 25488 1 557 . 1 1 92 92 TYR HA H 1 5.674 . . 1 . . . . A 91 TYR HA . 25488 1 558 . 1 1 92 92 TYR HB2 H 1 2.589 . . 2 . . . . A 91 TYR HB2 . 25488 1 559 . 1 1 92 92 TYR HB3 H 1 2.849 . . 2 . . . . A 91 TYR HB3 . 25488 1 560 . 1 1 92 92 TYR HD1 H 1 6.633 . . 1 . . . . A 91 TYR HD1 . 25488 1 561 . 1 1 92 92 TYR HD2 H 1 6.633 . . 1 . . . . A 91 TYR HD2 . 25488 1 562 . 1 1 92 92 TYR HE1 H 1 6.539 . . 1 . . . . A 91 TYR HE1 . 25488 1 563 . 1 1 92 92 TYR HE2 H 1 6.539 . . 1 . . . . A 91 TYR HE2 . 25488 1 564 . 1 1 92 92 TYR N N 15 118.267 . . 1 . . . . A 91 TYR N . 25488 1 565 . 1 1 93 93 ARG H H 1 8.513 . . 1 . . . . A 92 ARG H . 25488 1 566 . 1 1 93 93 ARG HA H 1 4.646 . . 1 . . . . A 92 ARG HA . 25488 1 567 . 1 1 93 93 ARG HB2 H 1 1.745 . . 1 . . . . A 92 ARG HB2 . 25488 1 568 . 1 1 93 93 ARG HB3 H 1 1.745 . . 1 . . . . A 92 ARG HB3 . 25488 1 569 . 1 1 93 93 ARG HG2 H 1 0.968 . . 1 . . . . A 92 ARG HG2 . 25488 1 570 . 1 1 93 93 ARG HG3 H 1 0.968 . . 1 . . . . A 92 ARG HG3 . 25488 1 571 . 1 1 93 93 ARG HD2 H 1 2.829 . . 2 . . . . A 92 ARG HD2 . 25488 1 572 . 1 1 93 93 ARG HD3 H 1 2.658 . . 2 . . . . A 92 ARG HD3 . 25488 1 573 . 1 1 93 93 ARG N N 15 120.260 . . 1 . . . . A 92 ARG N . 25488 1 574 . 1 1 94 94 ILE H H 1 8.878 . . 1 . . . . A 93 ILE H . 25488 1 575 . 1 1 94 94 ILE HA H 1 4.619 . . 1 . . . . A 93 ILE HA . 25488 1 576 . 1 1 94 94 ILE HB H 1 1.723 . . 1 . . . . A 93 ILE HB . 25488 1 577 . 1 1 94 94 ILE HG12 H 1 0.906 . . 1 . . . . A 93 ILE HG12 . 25488 1 578 . 1 1 94 94 ILE HG13 H 1 0.906 . . 1 . . . . A 93 ILE HG13 . 25488 1 579 . 1 1 94 94 ILE HG21 H 1 0.099 . . 1 . . . . A 93 ILE HG21 . 25488 1 580 . 1 1 94 94 ILE HG22 H 1 0.099 . . 1 . . . . A 93 ILE HG22 . 25488 1 581 . 1 1 94 94 ILE HG23 H 1 0.099 . . 1 . . . . A 93 ILE HG23 . 25488 1 582 . 1 1 94 94 ILE HD11 H 1 1.126 . . 1 . . . . A 93 ILE HD11 . 25488 1 583 . 1 1 94 94 ILE HD12 H 1 1.126 . . 1 . . . . A 93 ILE HD12 . 25488 1 584 . 1 1 94 94 ILE HD13 H 1 1.126 . . 1 . . . . A 93 ILE HD13 . 25488 1 585 . 1 1 94 94 ILE CD1 C 13 15.150 . . 1 . . . . A 93 ILE CD1 . 25488 1 586 . 1 1 94 94 ILE N N 15 128.361 . . 1 . . . . A 93 ILE N . 25488 1 587 . 1 1 95 95 VAL H H 1 9.492 . . 1 . . . . A 94 VAL H . 25488 1 588 . 1 1 95 95 VAL HA H 1 4.000 . . 1 . . . . A 94 VAL HA . 25488 1 589 . 1 1 95 95 VAL HB H 1 2.184 . . 1 . . . . A 94 VAL HB . 25488 1 590 . 1 1 95 95 VAL HG11 H 1 0.995 . . 1 . . . . A 94 VAL HG11 . 25488 1 591 . 1 1 95 95 VAL HG12 H 1 0.995 . . 1 . . . . A 94 VAL HG12 . 25488 1 592 . 1 1 95 95 VAL HG13 H 1 0.995 . . 1 . . . . A 94 VAL HG13 . 25488 1 593 . 1 1 95 95 VAL HG21 H 1 0.984 . . 1 . . . . A 94 VAL HG21 . 25488 1 594 . 1 1 95 95 VAL HG22 H 1 0.984 . . 1 . . . . A 94 VAL HG22 . 25488 1 595 . 1 1 95 95 VAL HG23 H 1 0.984 . . 1 . . . . A 94 VAL HG23 . 25488 1 596 . 1 1 95 95 VAL CG1 C 13 21.370 . . 1 . . . . A 94 VAL CG1 . 25488 1 597 . 1 1 95 95 VAL N N 15 126.374 . . 1 . . . . A 94 VAL N . 25488 1 598 . 1 1 96 96 SER H H 1 7.431 . . 1 . . . . A 95 SER H . 25488 1 599 . 1 1 96 96 SER HA H 1 4.705 . . 1 . . . . A 95 SER HA . 25488 1 600 . 1 1 96 96 SER N N 15 113.303 . . 1 . . . . A 95 SER N . 25488 1 601 . 1 1 97 97 TYR H H 1 8.255 . . 1 . . . . A 96 TYR H . 25488 1 602 . 1 1 97 97 TYR N N 15 117.054 . . 1 . . . . A 96 TYR N . 25488 1 603 . 1 1 98 98 THR HB H 1 2.518 . . 1 . . . . A 97 THR HB . 25488 1 604 . 1 1 98 98 THR HG21 H 1 0.311 . . 1 . . . . A 97 THR HG21 . 25488 1 605 . 1 1 98 98 THR HG22 H 1 0.311 . . 1 . . . . A 97 THR HG22 . 25488 1 606 . 1 1 98 98 THR HG23 H 1 0.311 . . 1 . . . . A 97 THR HG23 . 25488 1 607 . 1 1 99 99 ARG H H 1 8.964 . . 1 . . . . A 98 ARG H . 25488 1 608 . 1 1 99 99 ARG HA H 1 4.338 . . 1 . . . . A 98 ARG HA . 25488 1 609 . 1 1 99 99 ARG HB2 H 1 1.826 . . 1 . . . . A 98 ARG HB2 . 25488 1 610 . 1 1 99 99 ARG HB3 H 1 1.826 . . 1 . . . . A 98 ARG HB3 . 25488 1 611 . 1 1 99 99 ARG HG2 H 1 1.771 . . 1 . . . . A 98 ARG HG2 . 25488 1 612 . 1 1 99 99 ARG HG3 H 1 1.771 . . 1 . . . . A 98 ARG HG3 . 25488 1 613 . 1 1 99 99 ARG N N 15 128.445 . . 1 . . . . A 98 ARG N . 25488 1 614 . 1 1 100 100 ASP H H 1 8.695 . . 1 . . . . A 99 ASP H . 25488 1 615 . 1 1 100 100 ASP HA H 1 4.335 . . 1 . . . . A 99 ASP HA . 25488 1 616 . 1 1 100 100 ASP HB2 H 1 2.606 . . 2 . . . . A 99 ASP HB2 . 25488 1 617 . 1 1 100 100 ASP HB3 H 1 3.183 . . 2 . . . . A 99 ASP HB3 . 25488 1 618 . 1 1 100 100 ASP N N 15 120.412 . . 1 . . . . A 99 ASP N . 25488 1 619 . 1 1 101 101 LEU H H 1 6.902 . . 1 . . . . A 100 LEU H . 25488 1 620 . 1 1 101 101 LEU HA H 1 4.933 . . 1 . . . . A 100 LEU HA . 25488 1 621 . 1 1 101 101 LEU HB3 H 1 1.011 . . 1 . . . . A 100 LEU HB3 . 25488 1 622 . 1 1 101 101 LEU HG H 1 1.338 . . 1 . . . . A 100 LEU HG . 25488 1 623 . 1 1 101 101 LEU HD11 H 1 0.407 . . 1 . . . . A 100 LEU HD11 . 25488 1 624 . 1 1 101 101 LEU HD12 H 1 0.407 . . 1 . . . . A 100 LEU HD12 . 25488 1 625 . 1 1 101 101 LEU HD13 H 1 0.407 . . 1 . . . . A 100 LEU HD13 . 25488 1 626 . 1 1 101 101 LEU HD21 H 1 0.939 . . 1 . . . . A 100 LEU HD21 . 25488 1 627 . 1 1 101 101 LEU HD22 H 1 0.939 . . 1 . . . . A 100 LEU HD22 . 25488 1 628 . 1 1 101 101 LEU HD23 H 1 0.939 . . 1 . . . . A 100 LEU HD23 . 25488 1 629 . 1 1 101 101 LEU CD1 C 13 25.074 . . 1 . . . . A 100 LEU CD1 . 25488 1 630 . 1 1 101 101 LEU CD2 C 13 24.291 . . 1 . . . . A 100 LEU CD2 . 25488 1 631 . 1 1 101 101 LEU N N 15 116.851 . . 1 . . . . A 100 LEU N . 25488 1 632 . 1 1 103 103 HIS HA H 1 4.167 . . 1 . . . . A 102 HIS HA . 25488 1 633 . 1 1 103 103 HIS HB2 H 1 2.487 . . 1 . . . . A 102 HIS HB2 . 25488 1 634 . 1 1 104 104 ILE H H 1 8.296 . . 1 . . . . A 103 ILE H . 25488 1 635 . 1 1 104 104 ILE HA H 1 4.173 . . 1 . . . . A 103 ILE HA . 25488 1 636 . 1 1 104 104 ILE HB H 1 1.878 . . 1 . . . . A 103 ILE HB . 25488 1 637 . 1 1 104 104 ILE HG12 H 1 1.231 . . 1 . . . . A 103 ILE HG12 . 25488 1 638 . 1 1 104 104 ILE HG13 H 1 1.231 . . 1 . . . . A 103 ILE HG13 . 25488 1 639 . 1 1 104 104 ILE HG21 H 1 0.964 . . 1 . . . . A 103 ILE HG21 . 25488 1 640 . 1 1 104 104 ILE HG22 H 1 0.964 . . 1 . . . . A 103 ILE HG22 . 25488 1 641 . 1 1 104 104 ILE HG23 H 1 0.964 . . 1 . . . . A 103 ILE HG23 . 25488 1 642 . 1 1 104 104 ILE HD11 H 1 0.943 . . 1 . . . . A 103 ILE HD11 . 25488 1 643 . 1 1 104 104 ILE HD12 H 1 0.943 . . 1 . . . . A 103 ILE HD12 . 25488 1 644 . 1 1 104 104 ILE HD13 H 1 0.943 . . 1 . . . . A 103 ILE HD13 . 25488 1 645 . 1 1 104 104 ILE CD1 C 13 13.805 . . 1 . . . . A 103 ILE CD1 . 25488 1 646 . 1 1 104 104 ILE N N 15 115.469 . . 1 . . . . A 103 ILE N . 25488 1 647 . 1 1 105 105 THR H H 1 6.915 . . 1 . . . . A 104 THR H . 25488 1 648 . 1 1 105 105 THR HA H 1 4.019 . . 1 . . . . A 104 THR HA . 25488 1 649 . 1 1 105 105 THR HB H 1 4.240 . . 1 . . . . A 104 THR HB . 25488 1 650 . 1 1 105 105 THR HG21 H 1 1.353 . . 1 . . . . A 104 THR HG21 . 25488 1 651 . 1 1 105 105 THR HG22 H 1 1.353 . . 1 . . . . A 104 THR HG22 . 25488 1 652 . 1 1 105 105 THR HG23 H 1 1.353 . . 1 . . . . A 104 THR HG23 . 25488 1 653 . 1 1 105 105 THR N N 15 119.413 . . 1 . . . . A 104 THR N . 25488 1 654 . 1 1 106 106 VAL H H 1 7.379 . . 1 . . . . A 105 VAL H . 25488 1 655 . 1 1 106 106 VAL HA H 1 3.414 . . 1 . . . . A 105 VAL HA . 25488 1 656 . 1 1 106 106 VAL HB H 1 2.432 . . 1 . . . . A 105 VAL HB . 25488 1 657 . 1 1 106 106 VAL HG11 H 1 0.849 . . 1 . . . . A 105 VAL HG11 . 25488 1 658 . 1 1 106 106 VAL HG12 H 1 0.849 . . 1 . . . . A 105 VAL HG12 . 25488 1 659 . 1 1 106 106 VAL HG13 H 1 0.849 . . 1 . . . . A 105 VAL HG13 . 25488 1 660 . 1 1 106 106 VAL HG21 H 1 0.570 . . 1 . . . . A 105 VAL HG21 . 25488 1 661 . 1 1 106 106 VAL HG22 H 1 0.570 . . 1 . . . . A 105 VAL HG22 . 25488 1 662 . 1 1 106 106 VAL HG23 H 1 0.570 . . 1 . . . . A 105 VAL HG23 . 25488 1 663 . 1 1 106 106 VAL CG1 C 13 20.965 . . 1 . . . . A 105 VAL CG1 . 25488 1 664 . 1 1 106 106 VAL CG2 C 13 24.290 . . 1 . . . . A 105 VAL CG2 . 25488 1 665 . 1 1 106 106 VAL N N 15 123.232 . . 1 . . . . A 105 VAL N . 25488 1 666 . 1 1 107 107 ASP H H 1 8.615 . . 1 . . . . A 106 ASP H . 25488 1 667 . 1 1 107 107 ASP HB2 H 1 2.971 . . 2 . . . . A 106 ASP HB2 . 25488 1 668 . 1 1 107 107 ASP HB3 H 1 2.656 . . 2 . . . . A 106 ASP HB3 . 25488 1 669 . 1 1 107 107 ASP N N 15 120.160 . . 1 . . . . A 106 ASP N . 25488 1 670 . 1 1 108 108 ARG H H 1 8.372 . . 1 . . . . A 107 ARG H . 25488 1 671 . 1 1 108 108 ARG HA H 1 4.090 . . 1 . . . . A 107 ARG HA . 25488 1 672 . 1 1 108 108 ARG HB3 H 1 1.974 . . 1 . . . . A 107 ARG HB3 . 25488 1 673 . 1 1 108 108 ARG HG2 H 1 2.103 . . 1 . . . . A 107 ARG HG2 . 25488 1 674 . 1 1 108 108 ARG HE H 1 7.795 . . 1 . . . . A 107 ARG HE . 25488 1 675 . 1 1 108 108 ARG N N 15 121.041 . . 1 . . . . A 107 ARG N . 25488 1 676 . 1 1 108 108 ARG NE N 15 119.470 . . 1 . . . . A 107 ARG NE . 25488 1 677 . 1 1 109 109 LEU H H 1 8.768 . . 1 . . . . A 108 LEU H . 25488 1 678 . 1 1 109 109 LEU HA H 1 4.253 . . 1 . . . . A 108 LEU HA . 25488 1 679 . 1 1 109 109 LEU HB3 H 1 1.366 . . 1 . . . . A 108 LEU HB3 . 25488 1 680 . 1 1 109 109 LEU HG H 1 2.348 . . 1 . . . . A 108 LEU HG . 25488 1 681 . 1 1 109 109 LEU HD11 H 1 1.085 . . 1 . . . . A 108 LEU HD11 . 25488 1 682 . 1 1 109 109 LEU HD12 H 1 1.085 . . 1 . . . . A 108 LEU HD12 . 25488 1 683 . 1 1 109 109 LEU HD13 H 1 1.085 . . 1 . . . . A 108 LEU HD13 . 25488 1 684 . 1 1 109 109 LEU HD21 H 1 1.067 . . 1 . . . . A 108 LEU HD21 . 25488 1 685 . 1 1 109 109 LEU HD22 H 1 1.067 . . 1 . . . . A 108 LEU HD22 . 25488 1 686 . 1 1 109 109 LEU HD23 H 1 1.067 . . 1 . . . . A 108 LEU HD23 . 25488 1 687 . 1 1 109 109 LEU CD1 C 13 26.373 . . 1 . . . . A 108 LEU CD1 . 25488 1 688 . 1 1 109 109 LEU CD2 C 13 22.341 . . 1 . . . . A 108 LEU CD2 . 25488 1 689 . 1 1 109 109 LEU N N 15 121.644 . . 1 . . . . A 108 LEU N . 25488 1 690 . 1 1 110 110 VAL H H 1 8.762 . . 1 . . . . A 109 VAL H . 25488 1 691 . 1 1 110 110 VAL HA H 1 3.371 . . 1 . . . . A 109 VAL HA . 25488 1 692 . 1 1 110 110 VAL HB H 1 2.251 . . 1 . . . . A 109 VAL HB . 25488 1 693 . 1 1 110 110 VAL HG11 H 1 0.598 . . 1 . . . . A 109 VAL HG11 . 25488 1 694 . 1 1 110 110 VAL HG12 H 1 0.598 . . 1 . . . . A 109 VAL HG12 . 25488 1 695 . 1 1 110 110 VAL HG13 H 1 0.598 . . 1 . . . . A 109 VAL HG13 . 25488 1 696 . 1 1 110 110 VAL HG21 H 1 1.107 . . 1 . . . . A 109 VAL HG21 . 25488 1 697 . 1 1 110 110 VAL HG22 H 1 1.107 . . 1 . . . . A 109 VAL HG22 . 25488 1 698 . 1 1 110 110 VAL HG23 H 1 1.107 . . 1 . . . . A 109 VAL HG23 . 25488 1 699 . 1 1 110 110 VAL CG1 C 13 22.338 . . 1 . . . . A 109 VAL CG1 . 25488 1 700 . 1 1 110 110 VAL CG2 C 13 24.129 . . 1 . . . . A 109 VAL CG2 . 25488 1 701 . 1 1 110 110 VAL N N 15 120.347 . . 1 . . . . A 109 VAL N . 25488 1 702 . 1 1 111 111 SER H H 1 7.605 . . 1 . . . . A 110 SER H . 25488 1 703 . 1 1 111 111 SER HA H 1 4.270 . . 1 . . . . A 110 SER HA . 25488 1 704 . 1 1 111 111 SER HB2 H 1 4.040 . . 1 . . . . A 110 SER HB2 . 25488 1 705 . 1 1 111 111 SER HB3 H 1 4.040 . . 1 . . . . A 110 SER HB3 . 25488 1 706 . 1 1 111 111 SER N N 15 112.949 . . 1 . . . . A 110 SER N . 25488 1 707 . 1 1 112 112 LYS H H 1 8.146 . . 1 . . . . A 111 LYS H . 25488 1 708 . 1 1 112 112 LYS HA H 1 4.042 . . 1 . . . . A 111 LYS HA . 25488 1 709 . 1 1 112 112 LYS HB2 H 1 1.962 . . 1 . . . . A 111 LYS HB2 . 25488 1 710 . 1 1 112 112 LYS HB3 H 1 1.962 . . 1 . . . . A 111 LYS HB3 . 25488 1 711 . 1 1 112 112 LYS HG2 H 1 1.673 . . 1 . . . . A 111 LYS HG2 . 25488 1 712 . 1 1 112 112 LYS HG3 H 1 1.673 . . 1 . . . . A 111 LYS HG3 . 25488 1 713 . 1 1 112 112 LYS N N 15 122.434 . . 1 . . . . A 111 LYS N . 25488 1 714 . 1 1 113 113 ALA H H 1 8.270 . . 1 . . . . A 112 ALA H . 25488 1 715 . 1 1 113 113 ALA HA H 1 4.077 . . 1 . . . . A 112 ALA HA . 25488 1 716 . 1 1 113 113 ALA HB1 H 1 1.330 . . 1 . . . . A 112 ALA HB1 . 25488 1 717 . 1 1 113 113 ALA HB2 H 1 1.330 . . 1 . . . . A 112 ALA HB2 . 25488 1 718 . 1 1 113 113 ALA HB3 H 1 1.330 . . 1 . . . . A 112 ALA HB3 . 25488 1 719 . 1 1 113 113 ALA N N 15 124.099 . . 1 . . . . A 112 ALA N . 25488 1 720 . 1 1 114 114 LEU H H 1 8.019 . . 1 . . . . A 113 LEU H . 25488 1 721 . 1 1 114 114 LEU HA H 1 3.722 . . 1 . . . . A 113 LEU HA . 25488 1 722 . 1 1 114 114 LEU HB2 H 1 0.596 . . 2 . . . . A 113 LEU HB2 . 25488 1 723 . 1 1 114 114 LEU HB3 H 1 1.334 . . 2 . . . . A 113 LEU HB3 . 25488 1 724 . 1 1 114 114 LEU HG H 1 0.644 . . 1 . . . . A 113 LEU HG . 25488 1 725 . 1 1 114 114 LEU HD11 H 1 -0.417 . . 1 . . . . A 113 LEU HD11 . 25488 1 726 . 1 1 114 114 LEU HD12 H 1 -0.417 . . 1 . . . . A 113 LEU HD12 . 25488 1 727 . 1 1 114 114 LEU HD13 H 1 -0.417 . . 1 . . . . A 113 LEU HD13 . 25488 1 728 . 1 1 114 114 LEU HD21 H 1 -0.207 . . 1 . . . . A 113 LEU HD21 . 25488 1 729 . 1 1 114 114 LEU HD22 H 1 -0.207 . . 1 . . . . A 113 LEU HD22 . 25488 1 730 . 1 1 114 114 LEU HD23 H 1 -0.207 . . 1 . . . . A 113 LEU HD23 . 25488 1 731 . 1 1 114 114 LEU CD1 C 13 24.483 . . 1 . . . . A 113 LEU CD1 . 25488 1 732 . 1 1 114 114 LEU CD2 C 13 22.018 . . 1 . . . . A 113 LEU CD2 . 25488 1 733 . 1 1 114 114 LEU N N 15 116.251 . . 1 . . . . A 113 LEU N . 25488 1 734 . 1 1 115 115 ASN H H 1 8.197 . . 1 . . . . A 114 ASN H . 25488 1 735 . 1 1 115 115 ASN HA H 1 4.529 . . 1 . . . . A 114 ASN HA . 25488 1 736 . 1 1 115 115 ASN HB2 H 1 2.993 . . 2 . . . . A 114 ASN HB2 . 25488 1 737 . 1 1 115 115 ASN HB3 H 1 2.795 . . 2 . . . . A 114 ASN HB3 . 25488 1 738 . 1 1 115 115 ASN HD21 H 1 7.508 . . 1 . . . . A 114 ASN HD21 . 25488 1 739 . 1 1 115 115 ASN HD22 H 1 6.838 . . 1 . . . . A 114 ASN HD22 . 25488 1 740 . 1 1 115 115 ASN N N 15 116.659 . . 1 . . . . A 114 ASN N . 25488 1 741 . 1 1 115 115 ASN ND2 N 15 113.960 . . 1 . . . . A 114 ASN ND2 . 25488 1 742 . 1 1 116 116 MET H H 1 7.918 . . 1 . . . . A 115 MET H . 25488 1 743 . 1 1 116 116 MET HA H 1 4.013 . . 1 . . . . A 115 MET HA . 25488 1 744 . 1 1 116 116 MET HB2 H 1 1.605 . . 2 . . . . A 115 MET HB2 . 25488 1 745 . 1 1 116 116 MET HB3 H 1 2.194 . . 2 . . . . A 115 MET HB3 . 25488 1 746 . 1 1 116 116 MET HE1 H 1 1.745 . . 1 . . . . A 115 MET HE1 . 25488 1 747 . 1 1 116 116 MET HE2 H 1 1.745 . . 1 . . . . A 115 MET HE2 . 25488 1 748 . 1 1 116 116 MET HE3 H 1 1.745 . . 1 . . . . A 115 MET HE3 . 25488 1 749 . 1 1 116 116 MET N N 15 122.118 . . 1 . . . . A 115 MET N . 25488 1 750 . 1 1 117 117 TRP H H 1 6.773 . . 1 . . . . A 116 TRP H . 25488 1 751 . 1 1 117 117 TRP HA H 1 4.510 . . 1 . . . . A 116 TRP HA . 25488 1 752 . 1 1 117 117 TRP HB2 H 1 3.040 . . 1 . . . . A 116 TRP HB2 . 25488 1 753 . 1 1 117 117 TRP HB3 H 1 3.040 . . 1 . . . . A 116 TRP HB3 . 25488 1 754 . 1 1 117 117 TRP HD1 H 1 7.049 . . 1 . . . . A 116 TRP HD1 . 25488 1 755 . 1 1 117 117 TRP HE1 H 1 10.279 . . 1 . . . . A 116 TRP HE1 . 25488 1 756 . 1 1 117 117 TRP HE3 H 1 7.435 . . 1 . . . . A 116 TRP HE3 . 25488 1 757 . 1 1 117 117 TRP HZ2 H 1 7.162 . . 1 . . . . A 116 TRP HZ2 . 25488 1 758 . 1 1 117 117 TRP N N 15 117.117 . . 1 . . . . A 116 TRP N . 25488 1 759 . 1 1 117 117 TRP NE1 N 15 129.360 . . 1 . . . . A 116 TRP NE1 . 25488 1 760 . 1 1 118 118 GLY H H 1 9.305 . . 1 . . . . A 117 GLY H . 25488 1 761 . 1 1 118 118 GLY HA2 H 1 3.902 . . 2 . . . . A 117 GLY HA2 . 25488 1 762 . 1 1 118 118 GLY HA3 H 1 4.233 . . 2 . . . . A 117 GLY HA3 . 25488 1 763 . 1 1 118 118 GLY N N 15 104.656 . . 1 . . . . A 117 GLY N . 25488 1 764 . 1 1 119 119 LYS H H 1 7.947 . . 1 . . . . A 118 LYS H . 25488 1 765 . 1 1 119 119 LYS HA H 1 4.177 . . 1 . . . . A 118 LYS HA . 25488 1 766 . 1 1 119 119 LYS HB2 H 1 2.022 . . 2 . . . . A 118 LYS HB2 . 25488 1 767 . 1 1 119 119 LYS HB3 H 1 1.803 . . 2 . . . . A 118 LYS HB3 . 25488 1 768 . 1 1 119 119 LYS HG2 H 1 1.360 . . 1 . . . . A 118 LYS HG2 . 25488 1 769 . 1 1 119 119 LYS HG3 H 1 1.360 . . 1 . . . . A 118 LYS HG3 . 25488 1 770 . 1 1 119 119 LYS HE2 H 1 3.007 . . 1 . . . . A 118 LYS HE2 . 25488 1 771 . 1 1 119 119 LYS HE3 H 1 3.007 . . 1 . . . . A 118 LYS HE3 . 25488 1 772 . 1 1 119 119 LYS N N 15 118.567 . . 1 . . . . A 118 LYS N . 25488 1 773 . 1 1 120 120 GLU H H 1 7.773 . . 1 . . . . A 119 GLU H . 25488 1 774 . 1 1 120 120 GLU HA H 1 4.808 . . 1 . . . . A 119 GLU HA . 25488 1 775 . 1 1 120 120 GLU HB2 H 1 2.038 . . 1 . . . . A 119 GLU HB2 . 25488 1 776 . 1 1 120 120 GLU HB3 H 1 2.038 . . 1 . . . . A 119 GLU HB3 . 25488 1 777 . 1 1 120 120 GLU N N 15 113.899 . . 1 . . . . A 119 GLU N . 25488 1 778 . 1 1 121 121 ILE H H 1 7.528 . . 1 . . . . A 120 ILE H . 25488 1 779 . 1 1 121 121 ILE HA H 1 5.321 . . 1 . . . . A 120 ILE HA . 25488 1 780 . 1 1 121 121 ILE HB H 1 1.734 . . 1 . . . . A 120 ILE HB . 25488 1 781 . 1 1 121 121 ILE HG12 H 1 1.724 . . 1 . . . . A 120 ILE HG12 . 25488 1 782 . 1 1 121 121 ILE HG13 H 1 1.724 . . 1 . . . . A 120 ILE HG13 . 25488 1 783 . 1 1 121 121 ILE HG21 H 1 1.292 . . 1 . . . . A 120 ILE HG21 . 25488 1 784 . 1 1 121 121 ILE HG22 H 1 1.292 . . 1 . . . . A 120 ILE HG22 . 25488 1 785 . 1 1 121 121 ILE HG23 H 1 1.292 . . 1 . . . . A 120 ILE HG23 . 25488 1 786 . 1 1 121 121 ILE HD11 H 1 0.550 . . 1 . . . . A 120 ILE HD11 . 25488 1 787 . 1 1 121 121 ILE HD12 H 1 0.550 . . 1 . . . . A 120 ILE HD12 . 25488 1 788 . 1 1 121 121 ILE HD13 H 1 0.550 . . 1 . . . . A 120 ILE HD13 . 25488 1 789 . 1 1 121 121 ILE CD1 C 13 14.321 . . 1 . . . . A 120 ILE CD1 . 25488 1 790 . 1 1 121 121 ILE N N 15 111.215 . . 1 . . . . A 120 ILE N . 25488 1 791 . 1 1 122 122 PRO HA H 1 4.621 . . 1 . . . . A 121 PRO HA . 25488 1 792 . 1 1 122 122 PRO HB2 H 1 2.252 . . 2 . . . . A 121 PRO HB2 . 25488 1 793 . 1 1 122 122 PRO HB3 H 1 1.986 . . 2 . . . . A 121 PRO HB3 . 25488 1 794 . 1 1 122 122 PRO HG2 H 1 1.999 . . 1 . . . . A 121 PRO HG2 . 25488 1 795 . 1 1 122 122 PRO HG3 H 1 1.999 . . 1 . . . . A 121 PRO HG3 . 25488 1 796 . 1 1 122 122 PRO HD2 H 1 3.271 . . 1 . . . . A 121 PRO HD2 . 25488 1 797 . 1 1 122 122 PRO HD3 H 1 3.271 . . 1 . . . . A 121 PRO HD3 . 25488 1 798 . 1 1 123 123 LEU H H 1 6.815 . . 1 . . . . A 122 LEU H . 25488 1 799 . 1 1 123 123 LEU HA H 1 4.292 . . 1 . . . . A 122 LEU HA . 25488 1 800 . 1 1 123 123 LEU HB2 H 1 0.836 . . 1 . . . . A 122 LEU HB2 . 25488 1 801 . 1 1 123 123 LEU HB3 H 1 0.836 . . 1 . . . . A 122 LEU HB3 . 25488 1 802 . 1 1 123 123 LEU HD11 H 1 0.468 . . 1 . . . . A 122 LEU HD11 . 25488 1 803 . 1 1 123 123 LEU HD12 H 1 0.468 . . 1 . . . . A 122 LEU HD12 . 25488 1 804 . 1 1 123 123 LEU HD13 H 1 0.468 . . 1 . . . . A 122 LEU HD13 . 25488 1 805 . 1 1 123 123 LEU HD21 H 1 0.453 . . 1 . . . . A 122 LEU HD21 . 25488 1 806 . 1 1 123 123 LEU HD22 H 1 0.453 . . 1 . . . . A 122 LEU HD22 . 25488 1 807 . 1 1 123 123 LEU HD23 H 1 0.453 . . 1 . . . . A 122 LEU HD23 . 25488 1 808 . 1 1 123 123 LEU CD1 C 13 23.719 . . 1 . . . . A 122 LEU CD1 . 25488 1 809 . 1 1 123 123 LEU CD2 C 13 23.629 . . 1 . . . . A 122 LEU CD2 . 25488 1 810 . 1 1 123 123 LEU N N 15 121.481 . . 1 . . . . A 122 LEU N . 25488 1 811 . 1 1 124 124 HIS H H 1 7.709 . . 1 . . . . A 123 HIS H . 25488 1 812 . 1 1 124 124 HIS HA H 1 4.592 . . 1 . . . . A 123 HIS HA . 25488 1 813 . 1 1 124 124 HIS HB2 H 1 3.060 . . 2 . . . . A 123 HIS HB2 . 25488 1 814 . 1 1 124 124 HIS HB3 H 1 2.874 . . 2 . . . . A 123 HIS HB3 . 25488 1 815 . 1 1 124 124 HIS HD1 H 1 10.039 . . 1 . . . . A 123 HIS HD1 . 25488 1 816 . 1 1 124 124 HIS N N 15 120.769 . . 1 . . . . A 123 HIS N . 25488 1 817 . 1 1 125 125 PHE H H 1 8.306 . . 1 . . . . A 124 PHE H . 25488 1 818 . 1 1 125 125 PHE HA H 1 5.812 . . 1 . . . . A 124 PHE HA . 25488 1 819 . 1 1 125 125 PHE HB2 H 1 2.828 . . 2 . . . . A 124 PHE HB2 . 25488 1 820 . 1 1 125 125 PHE HB3 H 1 2.987 . . 2 . . . . A 124 PHE HB3 . 25488 1 821 . 1 1 125 125 PHE HD1 H 1 7.089 . . 1 . . . . A 124 PHE HD1 . 25488 1 822 . 1 1 125 125 PHE HD2 H 1 7.089 . . 1 . . . . A 124 PHE HD2 . 25488 1 823 . 1 1 125 125 PHE N N 15 120.530 . . 1 . . . . A 124 PHE N . 25488 1 824 . 1 1 126 126 ARG H H 1 8.408 . . 1 . . . . A 125 ARG H . 25488 1 825 . 1 1 126 126 ARG HA H 1 4.653 . . 1 . . . . A 125 ARG HA . 25488 1 826 . 1 1 126 126 ARG HB2 H 1 1.480 . . 1 . . . . A 125 ARG HB2 . 25488 1 827 . 1 1 126 126 ARG HB3 H 1 1.480 . . 1 . . . . A 125 ARG HB3 . 25488 1 828 . 1 1 126 126 ARG HG2 H 1 1.481 . . 2 . . . . A 125 ARG HG2 . 25488 1 829 . 1 1 126 126 ARG HG3 H 1 1.307 . . 2 . . . . A 125 ARG HG3 . 25488 1 830 . 1 1 126 126 ARG HE H 1 6.495 . . 1 . . . . A 125 ARG HE . 25488 1 831 . 1 1 126 126 ARG N N 15 123.891 . . 1 . . . . A 125 ARG N . 25488 1 832 . 1 1 127 127 LYS H H 1 8.468 . . 1 . . . . A 126 LYS H . 25488 1 833 . 1 1 127 127 LYS HA H 1 3.361 . . 1 . . . . A 126 LYS HA . 25488 1 834 . 1 1 127 127 LYS HB2 H 1 1.534 . . 2 . . . . A 126 LYS HB2 . 25488 1 835 . 1 1 127 127 LYS HB3 H 1 1.340 . . 2 . . . . A 126 LYS HB3 . 25488 1 836 . 1 1 127 127 LYS HG2 H 1 1.521 . . 2 . . . . A 126 LYS HG2 . 25488 1 837 . 1 1 127 127 LYS HG3 H 1 1.359 . . 2 . . . . A 126 LYS HG3 . 25488 1 838 . 1 1 127 127 LYS N N 15 130.178 . . 1 . . . . A 126 LYS N . 25488 1 839 . 1 1 128 128 VAL H H 1 8.679 . . 1 . . . . A 127 VAL H . 25488 1 840 . 1 1 128 128 VAL HA H 1 4.508 . . 1 . . . . A 127 VAL HA . 25488 1 841 . 1 1 128 128 VAL HB H 1 1.901 . . 1 . . . . A 127 VAL HB . 25488 1 842 . 1 1 128 128 VAL HG11 H 1 0.726 . . 1 . . . . A 127 VAL HG11 . 25488 1 843 . 1 1 128 128 VAL HG12 H 1 0.726 . . 1 . . . . A 127 VAL HG12 . 25488 1 844 . 1 1 128 128 VAL HG13 H 1 0.726 . . 1 . . . . A 127 VAL HG13 . 25488 1 845 . 1 1 128 128 VAL HG21 H 1 0.748 . . 1 . . . . A 127 VAL HG21 . 25488 1 846 . 1 1 128 128 VAL HG22 H 1 0.748 . . 1 . . . . A 127 VAL HG22 . 25488 1 847 . 1 1 128 128 VAL HG23 H 1 0.748 . . 1 . . . . A 127 VAL HG23 . 25488 1 848 . 1 1 128 128 VAL CG1 C 13 20.470 . . 1 . . . . A 127 VAL CG1 . 25488 1 849 . 1 1 128 128 VAL CG2 C 13 21.049 . . 1 . . . . A 127 VAL CG2 . 25488 1 850 . 1 1 128 128 VAL N N 15 125.180 . . 1 . . . . A 127 VAL N . 25488 1 851 . 1 1 129 129 VAL H H 1 8.469 . . 1 . . . . A 128 VAL H . 25488 1 852 . 1 1 129 129 VAL HA H 1 4.286 . . 1 . . . . A 128 VAL HA . 25488 1 853 . 1 1 129 129 VAL HB H 1 2.238 . . 1 . . . . A 128 VAL HB . 25488 1 854 . 1 1 129 129 VAL HG11 H 1 0.791 . . 1 . . . . A 128 VAL HG11 . 25488 1 855 . 1 1 129 129 VAL HG12 H 1 0.791 . . 1 . . . . A 128 VAL HG12 . 25488 1 856 . 1 1 129 129 VAL HG13 H 1 0.791 . . 1 . . . . A 128 VAL HG13 . 25488 1 857 . 1 1 129 129 VAL HG21 H 1 0.751 . . 1 . . . . A 128 VAL HG21 . 25488 1 858 . 1 1 129 129 VAL HG22 H 1 0.751 . . 1 . . . . A 128 VAL HG22 . 25488 1 859 . 1 1 129 129 VAL HG23 H 1 0.751 . . 1 . . . . A 128 VAL HG23 . 25488 1 860 . 1 1 129 129 VAL CG1 C 13 19.481 . . 1 . . . . A 128 VAL CG1 . 25488 1 861 . 1 1 129 129 VAL CG2 C 13 21.141 . . 1 . . . . A 128 VAL CG2 . 25488 1 862 . 1 1 129 129 VAL N N 15 117.584 . . 1 . . . . A 128 VAL N . 25488 1 863 . 1 1 130 130 TRP H H 1 7.447 . . 1 . . . . A 129 TRP H . 25488 1 864 . 1 1 130 130 TRP HA H 1 4.686 . . 1 . . . . A 129 TRP HA . 25488 1 865 . 1 1 130 130 TRP HB2 H 1 3.213 . . 1 . . . . A 129 TRP HB2 . 25488 1 866 . 1 1 130 130 TRP HB3 H 1 3.213 . . 1 . . . . A 129 TRP HB3 . 25488 1 867 . 1 1 130 130 TRP HD1 H 1 7.197 . . 1 . . . . A 129 TRP HD1 . 25488 1 868 . 1 1 130 130 TRP HE1 H 1 10.142 . . 1 . . . . A 129 TRP HE1 . 25488 1 869 . 1 1 130 130 TRP HE3 H 1 7.624 . . 1 . . . . A 129 TRP HE3 . 25488 1 870 . 1 1 130 130 TRP HZ2 H 1 7.480 . . 1 . . . . A 129 TRP HZ2 . 25488 1 871 . 1 1 130 130 TRP HZ3 H 1 7.208 . . 1 . . . . A 129 TRP HZ3 . 25488 1 872 . 1 1 130 130 TRP N N 15 119.805 . . 1 . . . . A 129 TRP N . 25488 1 873 . 1 1 130 130 TRP NE1 N 15 130.215 . . 1 . . . . A 129 TRP NE1 . 25488 1 874 . 1 1 131 131 GLY H H 1 8.072 . . 1 . . . . A 130 GLY H . 25488 1 875 . 1 1 131 131 GLY HA2 H 1 3.634 . . 2 . . . . A 130 GLY HA2 . 25488 1 876 . 1 1 131 131 GLY HA3 H 1 3.957 . . 2 . . . . A 130 GLY HA3 . 25488 1 877 . 1 1 131 131 GLY N N 15 109.844 . . 1 . . . . A 130 GLY N . 25488 1 878 . 1 1 132 132 THR H H 1 8.196 . . 1 . . . . A 131 THR H . 25488 1 879 . 1 1 132 132 THR HA H 1 4.123 . . 1 . . . . A 131 THR HA . 25488 1 880 . 1 1 132 132 THR HB H 1 4.068 . . 1 . . . . A 131 THR HB . 25488 1 881 . 1 1 132 132 THR HG21 H 1 1.175 . . 1 . . . . A 131 THR HG21 . 25488 1 882 . 1 1 132 132 THR HG22 H 1 1.175 . . 1 . . . . A 131 THR HG22 . 25488 1 883 . 1 1 132 132 THR HG23 H 1 1.175 . . 1 . . . . A 131 THR HG23 . 25488 1 884 . 1 1 132 132 THR N N 15 116.125 . . 1 . . . . A 131 THR N . 25488 1 885 . 1 1 133 133 ALA H H 1 7.919 . . 1 . . . . A 132 ALA H . 25488 1 886 . 1 1 133 133 ALA HA H 1 4.511 . . 1 . . . . A 132 ALA HA . 25488 1 887 . 1 1 133 133 ALA HB1 H 1 0.921 . . 1 . . . . A 132 ALA HB1 . 25488 1 888 . 1 1 133 133 ALA HB2 H 1 0.921 . . 1 . . . . A 132 ALA HB2 . 25488 1 889 . 1 1 133 133 ALA HB3 H 1 0.921 . . 1 . . . . A 132 ALA HB3 . 25488 1 890 . 1 1 133 133 ALA N N 15 129.613 . . 1 . . . . A 132 ALA N . 25488 1 891 . 1 1 134 134 ASP H H 1 8.248 . . 1 . . . . A 133 ASP H . 25488 1 892 . 1 1 134 134 ASP HA H 1 4.442 . . 1 . . . . A 133 ASP HA . 25488 1 893 . 1 1 134 134 ASP HB3 H 1 2.020 . . 1 . . . . A 133 ASP HB3 . 25488 1 894 . 1 1 134 134 ASP N N 15 123.004 . . 1 . . . . A 133 ASP N . 25488 1 895 . 1 1 135 135 ILE H H 1 8.804 . . 1 . . . . A 134 ILE H . 25488 1 896 . 1 1 135 135 ILE HA H 1 4.093 . . 1 . . . . A 134 ILE HA . 25488 1 897 . 1 1 135 135 ILE HB H 1 1.941 . . 1 . . . . A 134 ILE HB . 25488 1 898 . 1 1 135 135 ILE HG12 H 1 1.853 . . 1 . . . . A 134 ILE HG12 . 25488 1 899 . 1 1 135 135 ILE HG13 H 1 1.853 . . 1 . . . . A 134 ILE HG13 . 25488 1 900 . 1 1 135 135 ILE HG21 H 1 0.964 . . 1 . . . . A 134 ILE HG21 . 25488 1 901 . 1 1 135 135 ILE HG22 H 1 0.964 . . 1 . . . . A 134 ILE HG22 . 25488 1 902 . 1 1 135 135 ILE HG23 H 1 0.964 . . 1 . . . . A 134 ILE HG23 . 25488 1 903 . 1 1 135 135 ILE HD11 H 1 0.684 . . 1 . . . . A 134 ILE HD11 . 25488 1 904 . 1 1 135 135 ILE HD12 H 1 0.684 . . 1 . . . . A 134 ILE HD12 . 25488 1 905 . 1 1 135 135 ILE HD13 H 1 0.684 . . 1 . . . . A 134 ILE HD13 . 25488 1 906 . 1 1 135 135 ILE CD1 C 13 13.612 . . 1 . . . . A 134 ILE CD1 . 25488 1 907 . 1 1 135 135 ILE N N 15 125.478 . . 1 . . . . A 134 ILE N . 25488 1 908 . 1 1 136 136 MET H H 1 7.437 . . 1 . . . . A 135 MET H . 25488 1 909 . 1 1 136 136 MET HA H 1 5.194 . . 1 . . . . A 135 MET HA . 25488 1 910 . 1 1 136 136 MET HB2 H 1 2.665 . . 2 . . . . A 135 MET HB2 . 25488 1 911 . 1 1 136 136 MET HB3 H 1 2.204 . . 2 . . . . A 135 MET HB3 . 25488 1 912 . 1 1 136 136 MET HG2 H 1 1.882 . . 2 . . . . A 135 MET HG2 . 25488 1 913 . 1 1 136 136 MET HG3 H 1 1.196 . . 2 . . . . A 135 MET HG3 . 25488 1 914 . 1 1 136 136 MET HE1 H 1 2.219 . . 1 . . . . A 135 MET HE1 . 25488 1 915 . 1 1 136 136 MET HE2 H 1 2.219 . . 1 . . . . A 135 MET HE2 . 25488 1 916 . 1 1 136 136 MET HE3 H 1 2.219 . . 1 . . . . A 135 MET HE3 . 25488 1 917 . 1 1 136 136 MET N N 15 127.471 . . 1 . . . . A 135 MET N . 25488 1 918 . 1 1 137 137 ILE H H 1 9.085 . . 1 . . . . A 136 ILE H . 25488 1 919 . 1 1 137 137 ILE HA H 1 5.577 . . 1 . . . . A 136 ILE HA . 25488 1 920 . 1 1 137 137 ILE HB H 1 1.879 . . 1 . . . . A 136 ILE HB . 25488 1 921 . 1 1 137 137 ILE HG13 H 1 0.958 . . 1 . . . . A 136 ILE HG13 . 25488 1 922 . 1 1 137 137 ILE HG21 H 1 0.964 . . 1 . . . . A 136 ILE HG21 . 25488 1 923 . 1 1 137 137 ILE HG22 H 1 0.964 . . 1 . . . . A 136 ILE HG22 . 25488 1 924 . 1 1 137 137 ILE HG23 H 1 0.964 . . 1 . . . . A 136 ILE HG23 . 25488 1 925 . 1 1 137 137 ILE HD11 H 1 0.910 . . 1 . . . . A 136 ILE HD11 . 25488 1 926 . 1 1 137 137 ILE HD12 H 1 0.910 . . 1 . . . . A 136 ILE HD12 . 25488 1 927 . 1 1 137 137 ILE HD13 H 1 0.910 . . 1 . . . . A 136 ILE HD13 . 25488 1 928 . 1 1 137 137 ILE N N 15 125.040 . . 1 . . . . A 136 ILE N . 25488 1 929 . 1 1 138 138 GLY H H 1 8.568 . . 1 . . . . A 137 GLY H . 25488 1 930 . 1 1 138 138 GLY HA2 H 1 3.997 . . 2 . . . . A 137 GLY HA2 . 25488 1 931 . 1 1 138 138 GLY HA3 H 1 4.701 . . 2 . . . . A 137 GLY HA3 . 25488 1 932 . 1 1 138 138 GLY N N 15 112.059 . . 1 . . . . A 137 GLY N . 25488 1 933 . 1 1 139 139 PHE H H 1 7.861 . . 1 . . . . A 138 PHE H . 25488 1 934 . 1 1 139 139 PHE HA H 1 5.454 . . 1 . . . . A 138 PHE HA . 25488 1 935 . 1 1 139 139 PHE HB2 H 1 2.659 . . 1 . . . . A 138 PHE HB2 . 25488 1 936 . 1 1 139 139 PHE HB3 H 1 2.659 . . 1 . . . . A 138 PHE HB3 . 25488 1 937 . 1 1 139 139 PHE HD1 H 1 6.967 . . 1 . . . . A 138 PHE HD1 . 25488 1 938 . 1 1 139 139 PHE HD2 H 1 6.967 . . 1 . . . . A 138 PHE HD2 . 25488 1 939 . 1 1 139 139 PHE N N 15 119.447 . . 1 . . . . A 138 PHE N . 25488 1 940 . 1 1 140 140 ALA H H 1 8.939 . . 1 . . . . A 139 ALA H . 25488 1 941 . 1 1 140 140 ALA HA H 1 4.735 . . 1 . . . . A 139 ALA HA . 25488 1 942 . 1 1 140 140 ALA HB1 H 1 0.923 . . 1 . . . . A 139 ALA HB1 . 25488 1 943 . 1 1 140 140 ALA HB2 H 1 0.923 . . 1 . . . . A 139 ALA HB2 . 25488 1 944 . 1 1 140 140 ALA HB3 H 1 0.923 . . 1 . . . . A 139 ALA HB3 . 25488 1 945 . 1 1 140 140 ALA N N 15 123.657 . . 1 . . . . A 139 ALA N . 25488 1 946 . 1 1 141 141 ARG H H 1 8.563 . . 1 . . . . A 140 ARG H . 25488 1 947 . 1 1 141 141 ARG HA H 1 5.074 . . 1 . . . . A 140 ARG HA . 25488 1 948 . 1 1 141 141 ARG HB2 H 1 1.769 . . 1 . . . . A 140 ARG HB2 . 25488 1 949 . 1 1 141 141 ARG HB3 H 1 1.769 . . 1 . . . . A 140 ARG HB3 . 25488 1 950 . 1 1 141 141 ARG HG2 H 1 1.548 . . 1 . . . . A 140 ARG HG2 . 25488 1 951 . 1 1 141 141 ARG N N 15 118.688 . . 1 . . . . A 140 ARG N . 25488 1 952 . 1 1 142 142 GLY H H 1 9.018 . . 1 . . . . A 141 GLY H . 25488 1 953 . 1 1 142 142 GLY HA2 H 1 3.946 . . 1 . . . . A 141 GLY HA2 . 25488 1 954 . 1 1 142 142 GLY N N 15 108.964 . . 1 . . . . A 141 GLY N . 25488 1 955 . 1 1 143 143 ALA HB1 H 1 1.541 . . 1 . . . . A 142 ALA HB1 . 25488 1 956 . 1 1 143 143 ALA HB2 H 1 1.541 . . 1 . . . . A 142 ALA HB2 . 25488 1 957 . 1 1 143 143 ALA HB3 H 1 1.541 . . 1 . . . . A 142 ALA HB3 . 25488 1 958 . 1 1 144 144 HIS H H 1 8.998 . . 1 . . . . A 143 HIS H . 25488 1 959 . 1 1 144 144 HIS N N 15 120.218 . . 1 . . . . A 143 HIS N . 25488 1 960 . 1 1 145 145 GLY HA2 H 1 3.601 . . 2 . . . . A 144 GLY HA2 . 25488 1 961 . 1 1 145 145 GLY HA3 H 1 4.197 . . 2 . . . . A 144 GLY HA3 . 25488 1 962 . 1 1 146 146 ASP H H 1 7.088 . . 1 . . . . A 145 ASP H . 25488 1 963 . 1 1 146 146 ASP HA H 1 4.700 . . 1 . . . . A 145 ASP HA . 25488 1 964 . 1 1 146 146 ASP HB2 H 1 2.772 . . 1 . . . . A 145 ASP HB2 . 25488 1 965 . 1 1 146 146 ASP HB3 H 1 2.772 . . 1 . . . . A 145 ASP HB3 . 25488 1 966 . 1 1 146 146 ASP N N 15 117.684 . . 1 . . . . A 145 ASP N . 25488 1 967 . 1 1 147 147 SER H H 1 8.220 . . 1 . . . . A 146 SER H . 25488 1 968 . 1 1 147 147 SER HA H 1 4.140 . . 1 . . . . A 146 SER HA . 25488 1 969 . 1 1 148 148 TYR H H 1 7.459 . . 1 . . . . A 147 TYR H . 25488 1 970 . 1 1 148 148 TYR HA H 1 4.788 . . 1 . . . . A 147 TYR HA . 25488 1 971 . 1 1 148 148 TYR HB2 H 1 2.214 . . 2 . . . . A 147 TYR HB2 . 25488 1 972 . 1 1 148 148 TYR HB3 H 1 1.388 . . 2 . . . . A 147 TYR HB3 . 25488 1 973 . 1 1 148 148 TYR HD1 H 1 6.526 . . 1 . . . . A 147 TYR HD1 . 25488 1 974 . 1 1 148 148 TYR HD2 H 1 6.526 . . 1 . . . . A 147 TYR HD2 . 25488 1 975 . 1 1 148 148 TYR N N 15 120.867 . . 1 . . . . A 147 TYR N . 25488 1 976 . 1 1 149 149 PRO HB2 H 1 1.963 . . 1 . . . . A 148 PRO HB2 . 25488 1 977 . 1 1 149 149 PRO HB3 H 1 1.963 . . 1 . . . . A 148 PRO HB3 . 25488 1 978 . 1 1 149 149 PRO HG2 H 1 1.977 . . 1 . . . . A 148 PRO HG2 . 25488 1 979 . 1 1 149 149 PRO HG3 H 1 1.977 . . 1 . . . . A 148 PRO HG3 . 25488 1 980 . 1 1 149 149 PRO HD2 H 1 3.213 . . 2 . . . . A 148 PRO HD2 . 25488 1 981 . 1 1 149 149 PRO HD3 H 1 3.563 . . 2 . . . . A 148 PRO HD3 . 25488 1 982 . 1 1 150 150 PHE H H 1 8.018 . . 1 . . . . A 149 PHE H . 25488 1 983 . 1 1 150 150 PHE N N 15 120.630 . . 1 . . . . A 149 PHE N . 25488 1 984 . 1 1 151 151 ASP H H 1 7.543 . . 1 . . . . A 150 ASP H . 25488 1 985 . 1 1 151 151 ASP HA H 1 4.843 . . 1 . . . . A 150 ASP HA . 25488 1 986 . 1 1 151 151 ASP HB2 H 1 2.725 . . 2 . . . . A 150 ASP HB2 . 25488 1 987 . 1 1 151 151 ASP HB3 H 1 3.439 . . 2 . . . . A 150 ASP HB3 . 25488 1 988 . 1 1 151 151 ASP N N 15 115.626 . . 1 . . . . A 150 ASP N . 25488 1 989 . 1 1 152 152 GLY H H 1 9.074 . . 1 . . . . A 151 GLY H . 25488 1 990 . 1 1 152 152 GLY HA2 H 1 4.389 . . 1 . . . . A 151 GLY HA2 . 25488 1 991 . 1 1 152 152 GLY HA3 H 1 4.389 . . 1 . . . . A 151 GLY HA3 . 25488 1 992 . 1 1 152 152 GLY N N 15 110.700 . . 1 . . . . A 151 GLY N . 25488 1 993 . 1 1 153 153 PRO HA H 1 4.026 . . 1 . . . . A 152 PRO HA . 25488 1 994 . 1 1 153 153 PRO HB2 H 1 2.224 . . 1 . . . . A 152 PRO HB2 . 25488 1 995 . 1 1 153 153 PRO HB3 H 1 2.224 . . 1 . . . . A 152 PRO HB3 . 25488 1 996 . 1 1 153 153 PRO HG2 H 1 2.055 . . 1 . . . . A 152 PRO HG2 . 25488 1 997 . 1 1 153 153 PRO HG3 H 1 2.055 . . 1 . . . . A 152 PRO HG3 . 25488 1 998 . 1 1 154 154 GLY H H 1 11.385 . . 1 . . . . A 153 GLY H . 25488 1 999 . 1 1 154 154 GLY HA2 H 1 3.371 . . 2 . . . . A 153 GLY HA2 . 25488 1 1000 . 1 1 154 154 GLY HA3 H 1 4.116 . . 2 . . . . A 153 GLY HA3 . 25488 1 1001 . 1 1 154 154 GLY N N 15 118.786 . . 1 . . . . A 153 GLY N . 25488 1 1002 . 1 1 155 155 ASN H H 1 9.225 . . 1 . . . . A 154 ASN H . 25488 1 1003 . 1 1 155 155 ASN HA H 1 4.198 . . 1 . . . . A 154 ASN HA . 25488 1 1004 . 1 1 155 155 ASN HB2 H 1 3.176 . . 2 . . . . A 154 ASN HB2 . 25488 1 1005 . 1 1 155 155 ASN HB3 H 1 2.961 . . 2 . . . . A 154 ASN HB3 . 25488 1 1006 . 1 1 155 155 ASN HD21 H 1 6.956 . . 1 . . . . A 154 ASN HD21 . 25488 1 1007 . 1 1 155 155 ASN HD22 H 1 7.484 . . 1 . . . . A 154 ASN HD22 . 25488 1 1008 . 1 1 155 155 ASN N N 15 120.613 . . 1 . . . . A 154 ASN N . 25488 1 1009 . 1 1 155 155 ASN ND2 N 15 115.123 . . 1 . . . . A 154 ASN ND2 . 25488 1 1010 . 1 1 156 156 THR H H 1 9.519 . . 1 . . . . A 155 THR H . 25488 1 1011 . 1 1 156 156 THR HA H 1 5.542 . . 1 . . . . A 155 THR HA . 25488 1 1012 . 1 1 156 156 THR HB H 1 4.402 . . 1 . . . . A 155 THR HB . 25488 1 1013 . 1 1 156 156 THR HG21 H 1 1.630 . . 1 . . . . A 155 THR HG21 . 25488 1 1014 . 1 1 156 156 THR HG22 H 1 1.630 . . 1 . . . . A 155 THR HG22 . 25488 1 1015 . 1 1 156 156 THR HG23 H 1 1.630 . . 1 . . . . A 155 THR HG23 . 25488 1 1016 . 1 1 156 156 THR N N 15 118.700 . . 1 . . . . A 155 THR N . 25488 1 1017 . 1 1 157 157 LEU H H 1 8.500 . . 1 . . . . A 156 LEU H . 25488 1 1018 . 1 1 157 157 LEU HA H 1 4.942 . . 1 . . . . A 156 LEU HA . 25488 1 1019 . 1 1 157 157 LEU HB2 H 1 1.671 . . 1 . . . . A 156 LEU HB2 . 25488 1 1020 . 1 1 157 157 LEU HB3 H 1 1.671 . . 1 . . . . A 156 LEU HB3 . 25488 1 1021 . 1 1 157 157 LEU HG H 1 0.710 . . 1 . . . . A 156 LEU HG . 25488 1 1022 . 1 1 157 157 LEU HD11 H 1 0.536 . . 2 . . . . A 156 LEU HD11 . 25488 1 1023 . 1 1 157 157 LEU HD12 H 1 0.536 . . 2 . . . . A 156 LEU HD12 . 25488 1 1024 . 1 1 157 157 LEU HD13 H 1 0.536 . . 2 . . . . A 156 LEU HD13 . 25488 1 1025 . 1 1 157 157 LEU HD21 H 1 0.573 . . 2 . . . . A 156 LEU HD21 . 25488 1 1026 . 1 1 157 157 LEU HD22 H 1 0.573 . . 2 . . . . A 156 LEU HD22 . 25488 1 1027 . 1 1 157 157 LEU HD23 H 1 0.573 . . 2 . . . . A 156 LEU HD23 . 25488 1 1028 . 1 1 157 157 LEU CD1 C 13 22.631 . . 2 . . . . A 156 LEU CD1 . 25488 1 1029 . 1 1 157 157 LEU CD2 C 13 25.832 . . 2 . . . . A 156 LEU CD2 . 25488 1 1030 . 1 1 157 157 LEU N N 15 122.765 . . 1 . . . . A 156 LEU N . 25488 1 1031 . 1 1 158 158 ALA H H 1 7.545 . . 1 . . . . A 157 ALA H . 25488 1 1032 . 1 1 158 158 ALA HA H 1 5.007 . . 1 . . . . A 157 ALA HA . 25488 1 1033 . 1 1 158 158 ALA HB1 H 1 1.484 . . 1 . . . . A 157 ALA HB1 . 25488 1 1034 . 1 1 158 158 ALA HB2 H 1 1.484 . . 1 . . . . A 157 ALA HB2 . 25488 1 1035 . 1 1 158 158 ALA HB3 H 1 1.484 . . 1 . . . . A 157 ALA HB3 . 25488 1 1036 . 1 1 158 158 ALA N N 15 115.545 . . 1 . . . . A 157 ALA N . 25488 1 1037 . 1 1 159 159 HIS H H 1 8.774 . . 1 . . . . A 158 HIS H . 25488 1 1038 . 1 1 159 159 HIS HA H 1 4.617 . . 1 . . . . A 158 HIS HA . 25488 1 1039 . 1 1 159 159 HIS HB2 H 1 3.103 . . 2 . . . . A 158 HIS HB2 . 25488 1 1040 . 1 1 159 159 HIS HB3 H 1 2.357 . . 2 . . . . A 158 HIS HB3 . 25488 1 1041 . 1 1 159 159 HIS HE1 H 1 6.486 . . 1 . . . . A 158 HIS HE1 . 25488 1 1042 . 1 1 159 159 HIS N N 15 111.868 . . 1 . . . . A 158 HIS N . 25488 1 1043 . 1 1 160 160 ALA H H 1 6.114 . . 1 . . . . A 159 ALA H . 25488 1 1044 . 1 1 160 160 ALA HA H 1 4.657 . . 1 . . . . A 159 ALA HA . 25488 1 1045 . 1 1 160 160 ALA HB1 H 1 1.339 . . 1 . . . . A 159 ALA HB1 . 25488 1 1046 . 1 1 160 160 ALA HB2 H 1 1.339 . . 1 . . . . A 159 ALA HB2 . 25488 1 1047 . 1 1 160 160 ALA HB3 H 1 1.339 . . 1 . . . . A 159 ALA HB3 . 25488 1 1048 . 1 1 160 160 ALA N N 15 118.565 . . 1 . . . . A 159 ALA N . 25488 1 1049 . 1 1 161 161 PHE H H 1 7.897 . . 1 . . . . A 160 PHE H . 25488 1 1050 . 1 1 161 161 PHE HA H 1 4.481 . . 1 . . . . A 160 PHE HA . 25488 1 1051 . 1 1 161 161 PHE HB2 H 1 3.061 . . 1 . . . . A 160 PHE HB2 . 25488 1 1052 . 1 1 161 161 PHE HB3 H 1 3.061 . . 1 . . . . A 160 PHE HB3 . 25488 1 1053 . 1 1 161 161 PHE HD1 H 1 7.106 . . 1 . . . . A 160 PHE HD1 . 25488 1 1054 . 1 1 161 161 PHE HD2 H 1 7.106 . . 1 . . . . A 160 PHE HD2 . 25488 1 1055 . 1 1 161 161 PHE HE1 H 1 6.730 . . 1 . . . . A 160 PHE HE1 . 25488 1 1056 . 1 1 161 161 PHE HE2 H 1 6.730 . . 1 . . . . A 160 PHE HE2 . 25488 1 1057 . 1 1 161 161 PHE N N 15 118.042 . . 1 . . . . A 160 PHE N . 25488 1 1058 . 1 1 162 162 ALA H H 1 8.089 . . 1 . . . . A 161 ALA H . 25488 1 1059 . 1 1 162 162 ALA HA H 1 4.483 . . 1 . . . . A 161 ALA HA . 25488 1 1060 . 1 1 162 162 ALA HB1 H 1 1.212 . . 1 . . . . A 161 ALA HB1 . 25488 1 1061 . 1 1 162 162 ALA HB2 H 1 1.212 . . 1 . . . . A 161 ALA HB2 . 25488 1 1062 . 1 1 162 162 ALA HB3 H 1 1.212 . . 1 . . . . A 161 ALA HB3 . 25488 1 1063 . 1 1 162 162 ALA N N 15 123.548 . . 1 . . . . A 161 ALA N . 25488 1 1064 . 1 1 163 163 PRO HA H 1 2.871 . . 1 . . . . A 162 PRO HA . 25488 1 1065 . 1 1 163 163 PRO HB2 H 1 0.502 . . 2 . . . . A 162 PRO HB2 . 25488 1 1066 . 1 1 163 163 PRO HB3 H 1 -0.305 . . 2 . . . . A 162 PRO HB3 . 25488 1 1067 . 1 1 163 163 PRO HD2 H 1 2.981 . . 1 . . . . A 162 PRO HD2 . 25488 1 1068 . 1 1 164 164 GLY H H 1 5.992 . . 1 . . . . A 163 GLY H . 25488 1 1069 . 1 1 164 164 GLY HA2 H 1 4.134 . . 2 . . . . A 163 GLY HA2 . 25488 1 1070 . 1 1 164 164 GLY HA3 H 1 3.764 . . 2 . . . . A 163 GLY HA3 . 25488 1 1071 . 1 1 164 164 GLY N N 15 107.255 . . 1 . . . . A 163 GLY N . 25488 1 1072 . 1 1 166 166 GLY H H 1 9.149 . . 1 . . . . A 165 GLY H . 25488 1 1073 . 1 1 167 167 LEU HA H 1 4.153 . . 1 . . . . A 166 LEU HA . 25488 1 1074 . 1 1 167 167 LEU HB2 H 1 1.220 . . 2 . . . . A 166 LEU HB2 . 25488 1 1075 . 1 1 167 167 LEU HB3 H 1 0.718 . . 2 . . . . A 166 LEU HB3 . 25488 1 1076 . 1 1 167 167 LEU HD11 H 1 0.667 . . 1 . . . . A 166 LEU HD11 . 25488 1 1077 . 1 1 167 167 LEU HD12 H 1 0.667 . . 1 . . . . A 166 LEU HD12 . 25488 1 1078 . 1 1 167 167 LEU HD13 H 1 0.667 . . 1 . . . . A 166 LEU HD13 . 25488 1 1079 . 1 1 167 167 LEU HD21 H 1 0.630 . . 1 . . . . A 166 LEU HD21 . 25488 1 1080 . 1 1 167 167 LEU HD22 H 1 0.630 . . 1 . . . . A 166 LEU HD22 . 25488 1 1081 . 1 1 167 167 LEU HD23 H 1 0.630 . . 1 . . . . A 166 LEU HD23 . 25488 1 1082 . 1 1 167 167 LEU CD1 C 13 24.745 . . 1 . . . . A 166 LEU CD1 . 25488 1 1083 . 1 1 167 167 LEU CD2 C 13 23.815 . . 1 . . . . A 166 LEU CD2 . 25488 1 1084 . 1 1 168 168 GLY H H 1 7.774 . . 1 . . . . A 167 GLY H . 25488 1 1085 . 1 1 168 168 GLY HA2 H 1 3.065 . . 2 . . . . A 167 GLY HA2 . 25488 1 1086 . 1 1 168 168 GLY HA3 H 1 3.778 . . 2 . . . . A 167 GLY HA3 . 25488 1 1087 . 1 1 168 168 GLY N N 15 103.338 . . 1 . . . . A 167 GLY N . 25488 1 1088 . 1 1 169 169 GLY H H 1 7.685 . . 1 . . . . A 168 GLY H . 25488 1 1089 . 1 1 169 169 GLY HA2 H 1 4.142 . . 2 . . . . A 168 GLY HA2 . 25488 1 1090 . 1 1 169 169 GLY HA3 H 1 4.747 . . 2 . . . . A 168 GLY HA3 . 25488 1 1091 . 1 1 169 169 GLY N N 15 121.031 . . 1 . . . . A 168 GLY N . 25488 1 1092 . 1 1 170 170 ASP H H 1 8.578 . . 1 . . . . A 169 ASP H . 25488 1 1093 . 1 1 170 170 ASP N N 15 123.703 . . 1 . . . . A 169 ASP N . 25488 1 1094 . 1 1 171 171 ALA H H 1 8.371 . . 1 . . . . A 170 ALA H . 25488 1 1095 . 1 1 171 171 ALA HA H 1 4.704 . . 1 . . . . A 170 ALA HA . 25488 1 1096 . 1 1 171 171 ALA HB1 H 1 1.121 . . 1 . . . . A 170 ALA HB1 . 25488 1 1097 . 1 1 171 171 ALA HB2 H 1 1.121 . . 1 . . . . A 170 ALA HB2 . 25488 1 1098 . 1 1 171 171 ALA HB3 H 1 1.121 . . 1 . . . . A 170 ALA HB3 . 25488 1 1099 . 1 1 171 171 ALA N N 15 119.569 . . 1 . . . . A 170 ALA N . 25488 1 1100 . 1 1 172 172 HIS H H 1 8.513 . . 1 . . . . A 171 HIS H . 25488 1 1101 . 1 1 172 172 HIS HA H 1 5.730 . . 1 . . . . A 171 HIS HA . 25488 1 1102 . 1 1 172 172 HIS HB2 H 1 2.891 . . 2 . . . . A 171 HIS HB2 . 25488 1 1103 . 1 1 172 172 HIS HB3 H 1 2.587 . . 2 . . . . A 171 HIS HB3 . 25488 1 1104 . 1 1 172 172 HIS HD2 H 1 7.109 . . 1 . . . . A 171 HIS HD2 . 25488 1 1105 . 1 1 172 172 HIS N N 15 120.286 . . 1 . . . . A 171 HIS N . 25488 1 1106 . 1 1 173 173 PHE H H 1 8.457 . . 1 . . . . A 172 PHE H . 25488 1 1107 . 1 1 173 173 PHE HB2 H 1 1.311 . . 2 . . . . A 172 PHE HB2 . 25488 1 1108 . 1 1 173 173 PHE HB3 H 1 2.373 . . 2 . . . . A 172 PHE HB3 . 25488 1 1109 . 1 1 173 173 PHE HD1 H 1 6.608 . . 1 . . . . A 172 PHE HD1 . 25488 1 1110 . 1 1 173 173 PHE HD2 H 1 6.608 . . 1 . . . . A 172 PHE HD2 . 25488 1 1111 . 1 1 173 173 PHE HE1 H 1 6.658 . . 1 . . . . A 172 PHE HE1 . 25488 1 1112 . 1 1 173 173 PHE HE2 H 1 6.658 . . 1 . . . . A 172 PHE HE2 . 25488 1 1113 . 1 1 173 173 PHE N N 15 120.919 . . 1 . . . . A 172 PHE N . 25488 1 1114 . 1 1 174 174 ASP H H 1 7.915 . . 1 . . . . A 173 ASP H . 25488 1 1115 . 1 1 174 174 ASP HA H 1 3.896 . . 1 . . . . A 173 ASP HA . 25488 1 1116 . 1 1 174 174 ASP HB2 H 1 2.734 . . 1 . . . . A 173 ASP HB2 . 25488 1 1117 . 1 1 174 174 ASP HB3 H 1 2.734 . . 1 . . . . A 173 ASP HB3 . 25488 1 1118 . 1 1 174 174 ASP N N 15 123.993 . . 1 . . . . A 173 ASP N . 25488 1 1119 . 1 1 175 175 GLU H H 1 9.461 . . 1 . . . . A 174 GLU H . 25488 1 1120 . 1 1 175 175 GLU HB2 H 1 2.062 . . 2 . . . . A 174 GLU HB2 . 25488 1 1121 . 1 1 175 175 GLU HB3 H 1 1.778 . . 2 . . . . A 174 GLU HB3 . 25488 1 1122 . 1 1 175 175 GLU HG2 H 1 2.570 . . 1 . . . . A 174 GLU HG2 . 25488 1 1123 . 1 1 175 175 GLU HG3 H 1 2.570 . . 1 . . . . A 174 GLU HG3 . 25488 1 1124 . 1 1 175 175 GLU N N 15 132.684 . . 1 . . . . A 174 GLU N . 25488 1 1125 . 1 1 176 176 ASP H H 1 8.756 . . 1 . . . . A 175 ASP H . 25488 1 1126 . 1 1 176 176 ASP HA H 1 4.797 . . 1 . . . . A 175 ASP HA . 25488 1 1127 . 1 1 176 176 ASP HB2 H 1 2.529 . . 1 . . . . A 175 ASP HB2 . 25488 1 1128 . 1 1 176 176 ASP HB3 H 1 2.529 . . 1 . . . . A 175 ASP HB3 . 25488 1 1129 . 1 1 176 176 ASP N N 15 117.313 . . 1 . . . . A 175 ASP N . 25488 1 1130 . 1 1 177 177 GLU H H 1 7.154 . . 1 . . . . A 176 GLU H . 25488 1 1131 . 1 1 177 177 GLU HB2 H 1 1.791 . . 1 . . . . A 176 GLU HB2 . 25488 1 1132 . 1 1 177 177 GLU HB3 H 1 1.791 . . 1 . . . . A 176 GLU HB3 . 25488 1 1133 . 1 1 177 177 GLU HG3 H 1 2.722 . . 1 . . . . A 176 GLU HG3 . 25488 1 1134 . 1 1 177 177 GLU N N 15 116.511 . . 1 . . . . A 176 GLU N . 25488 1 1135 . 1 1 178 178 ARG H H 1 7.555 . . 1 . . . . A 177 ARG H . 25488 1 1136 . 1 1 178 178 ARG HA H 1 4.625 . . 1 . . . . A 177 ARG HA . 25488 1 1137 . 1 1 178 178 ARG HB2 H 1 1.749 . . 1 . . . . A 177 ARG HB2 . 25488 1 1138 . 1 1 178 178 ARG HB3 H 1 1.749 . . 1 . . . . A 177 ARG HB3 . 25488 1 1139 . 1 1 178 178 ARG HG2 H 1 1.494 . . 1 . . . . A 177 ARG HG2 . 25488 1 1140 . 1 1 178 178 ARG HG3 H 1 1.494 . . 1 . . . . A 177 ARG HG3 . 25488 1 1141 . 1 1 178 178 ARG N N 15 121.920 . . 1 . . . . A 177 ARG N . 25488 1 1142 . 1 1 179 179 TRP H H 1 8.788 . . 1 . . . . A 178 TRP H . 25488 1 1143 . 1 1 179 179 TRP HA H 1 5.113 . . 1 . . . . A 178 TRP HA . 25488 1 1144 . 1 1 179 179 TRP HB2 H 1 3.084 . . 1 . . . . A 178 TRP HB2 . 25488 1 1145 . 1 1 179 179 TRP HB3 H 1 3.084 . . 1 . . . . A 178 TRP HB3 . 25488 1 1146 . 1 1 179 179 TRP HD1 H 1 7.529 . . 1 . . . . A 178 TRP HD1 . 25488 1 1147 . 1 1 179 179 TRP HE1 H 1 10.218 . . 1 . . . . A 178 TRP HE1 . 25488 1 1148 . 1 1 179 179 TRP HZ2 H 1 8.128 . . 1 . . . . A 178 TRP HZ2 . 25488 1 1149 . 1 1 179 179 TRP N N 15 129.182 . . 1 . . . . A 178 TRP N . 25488 1 1150 . 1 1 179 179 TRP NE1 N 15 129.162 . . 1 . . . . A 178 TRP NE1 . 25488 1 1151 . 1 1 180 180 THR H H 1 8.946 . . 1 . . . . A 179 THR H . 25488 1 1152 . 1 1 180 180 THR HA H 1 5.015 . . 1 . . . . A 179 THR HA . 25488 1 1153 . 1 1 180 180 THR HB H 1 4.113 . . 1 . . . . A 179 THR HB . 25488 1 1154 . 1 1 180 180 THR HG21 H 1 0.885 . . 1 . . . . A 179 THR HG21 . 25488 1 1155 . 1 1 180 180 THR HG22 H 1 0.885 . . 1 . . . . A 179 THR HG22 . 25488 1 1156 . 1 1 180 180 THR HG23 H 1 0.885 . . 1 . . . . A 179 THR HG23 . 25488 1 1157 . 1 1 180 180 THR N N 15 112.874 . . 1 . . . . A 179 THR N . 25488 1 1158 . 1 1 181 181 ASP H H 1 8.478 . . 1 . . . . A 180 ASP H . 25488 1 1159 . 1 1 181 181 ASP HA H 1 4.422 . . 1 . . . . A 180 ASP HA . 25488 1 1160 . 1 1 181 181 ASP HB2 H 1 2.410 . . 2 . . . . A 180 ASP HB2 . 25488 1 1161 . 1 1 181 181 ASP HB3 H 1 3.051 . . 2 . . . . A 180 ASP HB3 . 25488 1 1162 . 1 1 181 181 ASP N N 15 121.969 . . 1 . . . . A 180 ASP N . 25488 1 1163 . 1 1 182 182 GLY H H 1 8.572 . . 1 . . . . A 181 GLY H . 25488 1 1164 . 1 1 182 182 GLY HA2 H 1 3.814 . . 1 . . . . A 181 GLY HA2 . 25488 1 1165 . 1 1 182 182 GLY HA3 H 1 3.814 . . 1 . . . . A 181 GLY HA3 . 25488 1 1166 . 1 1 182 182 GLY N N 15 110.059 . . 1 . . . . A 181 GLY N . 25488 1 1167 . 1 1 183 183 SER H H 1 8.173 . . 1 . . . . A 182 SER H . 25488 1 1168 . 1 1 183 183 SER HA H 1 4.599 . . 1 . . . . A 182 SER HA . 25488 1 1169 . 1 1 183 183 SER HB2 H 1 3.959 . . 1 . . . . A 182 SER HB2 . 25488 1 1170 . 1 1 183 183 SER HB3 H 1 3.959 . . 1 . . . . A 182 SER HB3 . 25488 1 1171 . 1 1 183 183 SER N N 15 115.564 . . 1 . . . . A 182 SER N . 25488 1 1172 . 1 1 184 184 SER H H 1 7.819 . . 1 . . . . A 183 SER H . 25488 1 1173 . 1 1 184 184 SER HB2 H 1 3.879 . . 1 . . . . A 183 SER HB2 . 25488 1 1174 . 1 1 184 184 SER HB3 H 1 3.879 . . 1 . . . . A 183 SER HB3 . 25488 1 1175 . 1 1 184 184 SER N N 15 117.066 . . 1 . . . . A 183 SER N . 25488 1 1176 . 1 1 185 185 LEU H H 1 8.104 . . 1 . . . . A 184 LEU H . 25488 1 1177 . 1 1 185 185 LEU HA H 1 4.362 . . 1 . . . . A 184 LEU HA . 25488 1 1178 . 1 1 185 185 LEU HB2 H 1 1.599 . . 1 . . . . A 184 LEU HB2 . 25488 1 1179 . 1 1 185 185 LEU HB3 H 1 1.599 . . 1 . . . . A 184 LEU HB3 . 25488 1 1180 . 1 1 185 185 LEU HG H 1 1.603 . . 1 . . . . A 184 LEU HG . 25488 1 1181 . 1 1 185 185 LEU HD11 H 1 0.879 . . 1 . . . . A 184 LEU HD11 . 25488 1 1182 . 1 1 185 185 LEU HD12 H 1 0.879 . . 1 . . . . A 184 LEU HD12 . 25488 1 1183 . 1 1 185 185 LEU HD13 H 1 0.879 . . 1 . . . . A 184 LEU HD13 . 25488 1 1184 . 1 1 185 185 LEU HD21 H 1 0.869 . . 1 . . . . A 184 LEU HD21 . 25488 1 1185 . 1 1 185 185 LEU HD22 H 1 0.869 . . 1 . . . . A 184 LEU HD22 . 25488 1 1186 . 1 1 185 185 LEU HD23 H 1 0.869 . . 1 . . . . A 184 LEU HD23 . 25488 1 1187 . 1 1 185 185 LEU CD2 C 13 23.289 . . 1 . . . . A 184 LEU CD2 . 25488 1 1188 . 1 1 185 185 LEU N N 15 121.954 . . 1 . . . . A 184 LEU N . 25488 1 1189 . 1 1 186 186 GLY H H 1 7.954 . . 1 . . . . A 185 GLY H . 25488 1 1190 . 1 1 186 186 GLY N N 15 108.989 . . 1 . . . . A 185 GLY N . 25488 1 1191 . 1 1 187 187 ILE H H 1 8.878 . . 1 . . . . A 186 ILE H . 25488 1 1192 . 1 1 187 187 ILE HA H 1 3.779 . . 1 . . . . A 186 ILE HA . 25488 1 1193 . 1 1 187 187 ILE HB H 1 1.125 . . 1 . . . . A 186 ILE HB . 25488 1 1194 . 1 1 187 187 ILE HG12 H 1 1.079 . . 1 . . . . A 186 ILE HG12 . 25488 1 1195 . 1 1 187 187 ILE HG13 H 1 1.079 . . 1 . . . . A 186 ILE HG13 . 25488 1 1196 . 1 1 187 187 ILE HG21 H 1 0.194 . . 1 . . . . A 186 ILE HG21 . 25488 1 1197 . 1 1 187 187 ILE HG22 H 1 0.194 . . 1 . . . . A 186 ILE HG22 . 25488 1 1198 . 1 1 187 187 ILE HG23 H 1 0.194 . . 1 . . . . A 186 ILE HG23 . 25488 1 1199 . 1 1 187 187 ILE HD11 H 1 0.151 . . 1 . . . . A 186 ILE HD11 . 25488 1 1200 . 1 1 187 187 ILE HD12 H 1 0.151 . . 1 . . . . A 186 ILE HD12 . 25488 1 1201 . 1 1 187 187 ILE HD13 H 1 0.151 . . 1 . . . . A 186 ILE HD13 . 25488 1 1202 . 1 1 187 187 ILE CD1 C 13 9.250 . . 1 . . . . A 186 ILE CD1 . 25488 1 1203 . 1 1 187 187 ILE N N 15 123.084 . . 1 . . . . A 186 ILE N . 25488 1 1204 . 1 1 188 188 ASN H H 1 8.575 . . 1 . . . . A 187 ASN H . 25488 1 1205 . 1 1 188 188 ASN HA H 1 4.396 . . 1 . . . . A 187 ASN HA . 25488 1 1206 . 1 1 188 188 ASN HB2 H 1 2.974 . . 1 . . . . A 187 ASN HB2 . 25488 1 1207 . 1 1 188 188 ASN N N 15 126.999 . . 1 . . . . A 187 ASN N . 25488 1 1208 . 1 1 189 189 PHE H H 1 9.365 . . 1 . . . . A 188 PHE H . 25488 1 1209 . 1 1 189 189 PHE HA H 1 4.591 . . 1 . . . . A 188 PHE HA . 25488 1 1210 . 1 1 189 189 PHE HD1 H 1 6.584 . . 1 . . . . A 188 PHE HD1 . 25488 1 1211 . 1 1 189 189 PHE HD2 H 1 6.584 . . 1 . . . . A 188 PHE HD2 . 25488 1 1212 . 1 1 189 189 PHE HE1 H 1 5.806 . . 1 . . . . A 188 PHE HE1 . 25488 1 1213 . 1 1 189 189 PHE HE2 H 1 5.806 . . 1 . . . . A 188 PHE HE2 . 25488 1 1214 . 1 1 189 189 PHE N N 15 129.819 . . 1 . . . . A 188 PHE N . 25488 1 1215 . 1 1 190 190 LEU H H 1 8.551 . . 1 . . . . A 189 LEU H . 25488 1 1216 . 1 1 190 190 LEU HA H 1 3.833 . . 1 . . . . A 189 LEU HA . 25488 1 1217 . 1 1 190 190 LEU HD11 H 1 0.932 . . 2 . . . . A 189 LEU HD11 . 25488 1 1218 . 1 1 190 190 LEU HD12 H 1 0.932 . . 2 . . . . A 189 LEU HD12 . 25488 1 1219 . 1 1 190 190 LEU HD13 H 1 0.932 . . 2 . . . . A 189 LEU HD13 . 25488 1 1220 . 1 1 190 190 LEU HD21 H 1 1.083 . . 2 . . . . A 189 LEU HD21 . 25488 1 1221 . 1 1 190 190 LEU HD22 H 1 1.083 . . 2 . . . . A 189 LEU HD22 . 25488 1 1222 . 1 1 190 190 LEU HD23 H 1 1.083 . . 2 . . . . A 189 LEU HD23 . 25488 1 1223 . 1 1 190 190 LEU CD1 C 13 23.278 . . 1 . . . . A 189 LEU CD1 . 25488 1 1224 . 1 1 190 190 LEU N N 15 119.292 . . 1 . . . . A 189 LEU N . 25488 1 1225 . 1 1 192 192 ALA H H 1 7.973 . . 1 . . . . A 191 ALA H . 25488 1 1226 . 1 1 192 192 ALA HA H 1 4.297 . . 1 . . . . A 191 ALA HA . 25488 1 1227 . 1 1 192 192 ALA HB1 H 1 1.799 . . 1 . . . . A 191 ALA HB1 . 25488 1 1228 . 1 1 192 192 ALA HB2 H 1 1.799 . . 1 . . . . A 191 ALA HB2 . 25488 1 1229 . 1 1 192 192 ALA HB3 H 1 1.799 . . 1 . . . . A 191 ALA HB3 . 25488 1 1230 . 1 1 192 192 ALA N N 15 120.347 . . 1 . . . . A 191 ALA N . 25488 1 1231 . 1 1 193 193 ALA H H 1 9.258 . . 1 . . . . A 192 ALA H . 25488 1 1232 . 1 1 193 193 ALA HA H 1 4.017 . . 1 . . . . A 192 ALA HA . 25488 1 1233 . 1 1 193 193 ALA HB1 H 1 0.540 . . 1 . . . . A 192 ALA HB1 . 25488 1 1234 . 1 1 193 193 ALA HB2 H 1 0.540 . . 1 . . . . A 192 ALA HB2 . 25488 1 1235 . 1 1 193 193 ALA HB3 H 1 0.540 . . 1 . . . . A 192 ALA HB3 . 25488 1 1236 . 1 1 193 193 ALA N N 15 121.365 . . 1 . . . . A 192 ALA N . 25488 1 1237 . 1 1 194 194 THR H H 1 8.209 . . 1 . . . . A 193 THR H . 25488 1 1238 . 1 1 194 194 THR HA H 1 3.825 . . 1 . . . . A 193 THR HA . 25488 1 1239 . 1 1 194 194 THR HG21 H 1 1.113 . . 1 . . . . A 193 THR HG21 . 25488 1 1240 . 1 1 194 194 THR HG22 H 1 1.113 . . 1 . . . . A 193 THR HG22 . 25488 1 1241 . 1 1 194 194 THR HG23 H 1 1.113 . . 1 . . . . A 193 THR HG23 . 25488 1 1242 . 1 1 194 194 THR N N 15 117.027 . . 1 . . . . A 193 THR N . 25488 1 1243 . 1 1 195 195 HIS H H 1 7.805 . . 1 . . . . A 194 HIS H . 25488 1 1244 . 1 1 195 195 HIS HA H 1 4.233 . . 1 . . . . A 194 HIS HA . 25488 1 1245 . 1 1 195 195 HIS HB2 H 1 3.426 . . 2 . . . . A 194 HIS HB2 . 25488 1 1246 . 1 1 195 195 HIS HB3 H 1 3.057 . . 2 . . . . A 194 HIS HB3 . 25488 1 1247 . 1 1 195 195 HIS N N 15 120.231 . . 1 . . . . A 194 HIS N . 25488 1 1248 . 1 1 196 196 ALA H H 1 8.693 . . 1 . . . . A 195 ALA H . 25488 1 1249 . 1 1 196 196 ALA HA H 1 4.180 . . 1 . . . . A 195 ALA HA . 25488 1 1250 . 1 1 196 196 ALA HB1 H 1 1.314 . . 1 . . . . A 195 ALA HB1 . 25488 1 1251 . 1 1 196 196 ALA HB2 H 1 1.314 . . 1 . . . . A 195 ALA HB2 . 25488 1 1252 . 1 1 196 196 ALA HB3 H 1 1.314 . . 1 . . . . A 195 ALA HB3 . 25488 1 1253 . 1 1 196 196 ALA N N 15 121.346 . . 1 . . . . A 195 ALA N . 25488 1 1254 . 1 1 197 197 LEU H H 1 8.714 . . 1 . . . . A 196 LEU H . 25488 1 1255 . 1 1 197 197 LEU HA H 1 4.158 . . 1 . . . . A 196 LEU HA . 25488 1 1256 . 1 1 197 197 LEU HB2 H 1 1.814 . . 2 . . . . A 196 LEU HB2 . 25488 1 1257 . 1 1 197 197 LEU HB3 H 1 1.118 . . 2 . . . . A 196 LEU HB3 . 25488 1 1258 . 1 1 197 197 LEU HG H 1 1.779 . . 1 . . . . A 196 LEU HG . 25488 1 1259 . 1 1 197 197 LEU HD11 H 1 0.692 . . 1 . . . . A 196 LEU HD11 . 25488 1 1260 . 1 1 197 197 LEU HD12 H 1 0.692 . . 1 . . . . A 196 LEU HD12 . 25488 1 1261 . 1 1 197 197 LEU HD13 H 1 0.692 . . 1 . . . . A 196 LEU HD13 . 25488 1 1262 . 1 1 197 197 LEU HD21 H 1 0.767 . . 1 . . . . A 196 LEU HD21 . 25488 1 1263 . 1 1 197 197 LEU HD22 H 1 0.767 . . 1 . . . . A 196 LEU HD22 . 25488 1 1264 . 1 1 197 197 LEU HD23 H 1 0.767 . . 1 . . . . A 196 LEU HD23 . 25488 1 1265 . 1 1 197 197 LEU CD1 C 13 25.818 . . 1 . . . . A 196 LEU CD1 . 25488 1 1266 . 1 1 197 197 LEU CD2 C 13 22.386 . . 1 . . . . A 196 LEU CD2 . 25488 1 1267 . 1 1 197 197 LEU N N 15 114.951 . . 1 . . . . A 196 LEU N . 25488 1 1268 . 1 1 198 198 GLY H H 1 7.540 . . 1 . . . . A 197 GLY H . 25488 1 1269 . 1 1 198 198 GLY HA2 H 1 3.609 . . 2 . . . . A 197 GLY HA2 . 25488 1 1270 . 1 1 198 198 GLY HA3 H 1 2.274 . . 2 . . . . A 197 GLY HA3 . 25488 1 1271 . 1 1 198 198 GLY N N 15 107.954 . . 1 . . . . A 197 GLY N . 25488 1 1272 . 1 1 199 199 HIS H H 1 7.205 . . 1 . . . . A 198 HIS H . 25488 1 1273 . 1 1 199 199 HIS HA H 1 4.809 . . 1 . . . . A 198 HIS HA . 25488 1 1274 . 1 1 199 199 HIS HB2 H 1 2.514 . . 2 . . . . A 198 HIS HB2 . 25488 1 1275 . 1 1 199 199 HIS HB3 H 1 3.797 . . 2 . . . . A 198 HIS HB3 . 25488 1 1276 . 1 1 199 199 HIS HD2 H 1 6.983 . . 1 . . . . A 198 HIS HD2 . 25488 1 1277 . 1 1 199 199 HIS HE1 H 1 6.939 . . 1 . . . . A 198 HIS HE1 . 25488 1 1278 . 1 1 199 199 HIS N N 15 121.996 . . 1 . . . . A 198 HIS N . 25488 1 1279 . 1 1 200 200 SER H H 1 7.886 . . 1 . . . . A 199 SER H . 25488 1 1280 . 1 1 200 200 SER HA H 1 4.448 . . 1 . . . . A 199 SER HA . 25488 1 1281 . 1 1 200 200 SER N N 15 118.570 . . 1 . . . . A 199 SER N . 25488 1 1282 . 1 1 201 201 LEU H H 1 7.106 . . 1 . . . . A 200 LEU H . 25488 1 1283 . 1 1 201 201 LEU HB2 H 1 1.619 . . 2 . . . . A 200 LEU HB2 . 25488 1 1284 . 1 1 201 201 LEU HB3 H 1 1.595 . . 2 . . . . A 200 LEU HB3 . 25488 1 1285 . 1 1 201 201 LEU HG H 1 0.532 . . 1 . . . . A 200 LEU HG . 25488 1 1286 . 1 1 201 201 LEU HD11 H 1 0.507 . . 1 . . . . A 200 LEU HD11 . 25488 1 1287 . 1 1 201 201 LEU HD12 H 1 0.507 . . 1 . . . . A 200 LEU HD12 . 25488 1 1288 . 1 1 201 201 LEU HD13 H 1 0.507 . . 1 . . . . A 200 LEU HD13 . 25488 1 1289 . 1 1 201 201 LEU HD21 H 1 0.870 . . 1 . . . . A 200 LEU HD21 . 25488 1 1290 . 1 1 201 201 LEU HD22 H 1 0.870 . . 1 . . . . A 200 LEU HD22 . 25488 1 1291 . 1 1 201 201 LEU HD23 H 1 0.870 . . 1 . . . . A 200 LEU HD23 . 25488 1 1292 . 1 1 201 201 LEU CD1 C 13 25.024 . . 1 . . . . A 200 LEU CD1 . 25488 1 1293 . 1 1 201 201 LEU CD2 C 13 22.506 . . 1 . . . . A 200 LEU CD2 . 25488 1 1294 . 1 1 201 201 LEU N N 15 114.779 . . 1 . . . . A 200 LEU N . 25488 1 1295 . 1 1 202 202 GLY H H 1 8.213 . . 1 . . . . A 201 GLY H . 25488 1 1296 . 1 1 202 202 GLY N N 15 108.350 . . 1 . . . . A 201 GLY N . 25488 1 1297 . 1 1 203 203 MET H H 1 8.189 . . 1 . . . . A 202 MET H . 25488 1 1298 . 1 1 203 203 MET HA H 1 4.484 . . 1 . . . . A 202 MET HA . 25488 1 1299 . 1 1 203 203 MET HB2 H 1 1.890 . . 1 . . . . A 202 MET HB2 . 25488 1 1300 . 1 1 203 203 MET HB3 H 1 1.890 . . 1 . . . . A 202 MET HB3 . 25488 1 1301 . 1 1 203 203 MET HE1 H 1 2.464 . . 1 . . . . A 202 MET HE1 . 25488 1 1302 . 1 1 203 203 MET HE2 H 1 2.464 . . 1 . . . . A 202 MET HE2 . 25488 1 1303 . 1 1 203 203 MET HE3 H 1 2.464 . . 1 . . . . A 202 MET HE3 . 25488 1 1304 . 1 1 203 203 MET N N 15 119.623 . . 1 . . . . A 202 MET N . 25488 1 1305 . 1 1 204 204 GLY H H 1 8.413 . . 1 . . . . A 203 GLY H . 25488 1 1306 . 1 1 204 204 GLY HA2 H 1 3.701 . . 2 . . . . A 203 GLY HA2 . 25488 1 1307 . 1 1 204 204 GLY HA3 H 1 4.491 . . 2 . . . . A 203 GLY HA3 . 25488 1 1308 . 1 1 204 204 GLY N N 15 109.770 . . 1 . . . . A 203 GLY N . 25488 1 1309 . 1 1 205 205 HIS H H 1 8.383 . . 1 . . . . A 204 HIS H . 25488 1 1310 . 1 1 205 205 HIS HA H 1 5.374 . . 1 . . . . A 204 HIS HA . 25488 1 1311 . 1 1 205 205 HIS HB2 H 1 3.250 . . 2 . . . . A 204 HIS HB2 . 25488 1 1312 . 1 1 205 205 HIS HB3 H 1 3.096 . . 2 . . . . A 204 HIS HB3 . 25488 1 1313 . 1 1 205 205 HIS HD2 H 1 6.988 . . 1 . . . . A 204 HIS HD2 . 25488 1 1314 . 1 1 205 205 HIS N N 15 115.793 . . 1 . . . . A 204 HIS N . 25488 1 1315 . 1 1 206 206 SER H H 1 7.223 . . 1 . . . . A 205 SER H . 25488 1 1316 . 1 1 206 206 SER HA H 1 4.721 . . 1 . . . . A 205 SER HA . 25488 1 1317 . 1 1 206 206 SER HB2 H 1 3.236 . . 1 . . . . A 205 SER HB2 . 25488 1 1318 . 1 1 206 206 SER N N 15 115.497 . . 1 . . . . A 205 SER N . 25488 1 1319 . 1 1 207 207 SER H H 1 8.290 . . 1 . . . . A 206 SER H . 25488 1 1320 . 1 1 207 207 SER HA H 1 3.721 . . 1 . . . . A 206 SER HA . 25488 1 1321 . 1 1 207 207 SER HB2 H 1 3.191 . . 1 . . . . A 206 SER HB2 . 25488 1 1322 . 1 1 207 207 SER HB3 H 1 3.191 . . 1 . . . . A 206 SER HB3 . 25488 1 1323 . 1 1 207 207 SER N N 15 119.268 . . 1 . . . . A 206 SER N . 25488 1 1324 . 1 1 208 208 ASP H H 1 8.541 . . 1 . . . . A 207 ASP H . 25488 1 1325 . 1 1 208 208 ASP HB2 H 1 2.401 . . 1 . . . . A 207 ASP HB2 . 25488 1 1326 . 1 1 208 208 ASP HB3 H 1 2.401 . . 1 . . . . A 207 ASP HB3 . 25488 1 1327 . 1 1 208 208 ASP N N 15 126.656 . . 1 . . . . A 207 ASP N . 25488 1 1328 . 1 1 210 210 ASN H H 1 8.374 . . 1 . . . . A 209 ASN H . 25488 1 1329 . 1 1 210 210 ASN HA H 1 4.616 . . 1 . . . . A 209 ASN HA . 25488 1 1330 . 1 1 210 210 ASN HB2 H 1 2.741 . . 1 . . . . A 209 ASN HB2 . 25488 1 1331 . 1 1 210 210 ASN HB3 H 1 2.741 . . 1 . . . . A 209 ASN HB3 . 25488 1 1332 . 1 1 210 210 ASN HD21 H 1 6.907 . . 1 . . . . A 209 ASN HD21 . 25488 1 1333 . 1 1 210 210 ASN HD22 H 1 7.907 . . 1 . . . . A 209 ASN HD22 . 25488 1 1334 . 1 1 210 210 ASN N N 15 115.911 . . 1 . . . . A 209 ASN N . 25488 1 1335 . 1 1 210 210 ASN ND2 N 15 115.706 . . 1 . . . . A 209 ASN ND2 . 25488 1 1336 . 1 1 211 211 ALA H H 1 8.182 . . 1 . . . . A 210 ALA H . 25488 1 1337 . 1 1 211 211 ALA HA H 1 4.154 . . 1 . . . . A 210 ALA HA . 25488 1 1338 . 1 1 211 211 ALA HB1 H 1 1.748 . . 1 . . . . A 210 ALA HB1 . 25488 1 1339 . 1 1 211 211 ALA HB2 H 1 1.748 . . 1 . . . . A 210 ALA HB2 . 25488 1 1340 . 1 1 211 211 ALA HB3 H 1 1.748 . . 1 . . . . A 210 ALA HB3 . 25488 1 1341 . 1 1 211 211 ALA N N 15 124.929 . . 1 . . . . A 210 ALA N . 25488 1 1342 . 1 1 212 212 VAL H H 1 11.554 . . 1 . . . . A 211 VAL H . 25488 1 1343 . 1 1 212 212 VAL HA H 1 4.250 . . 1 . . . . A 211 VAL HA . 25488 1 1344 . 1 1 212 212 VAL HG11 H 1 0.803 . . 1 . . . . A 211 VAL HG11 . 25488 1 1345 . 1 1 212 212 VAL HG12 H 1 0.803 . . 1 . . . . A 211 VAL HG12 . 25488 1 1346 . 1 1 212 212 VAL HG13 H 1 0.803 . . 1 . . . . A 211 VAL HG13 . 25488 1 1347 . 1 1 212 212 VAL HG21 H 1 0.868 . . 1 . . . . A 211 VAL HG21 . 25488 1 1348 . 1 1 212 212 VAL HG22 H 1 0.868 . . 1 . . . . A 211 VAL HG22 . 25488 1 1349 . 1 1 212 212 VAL HG23 H 1 0.868 . . 1 . . . . A 211 VAL HG23 . 25488 1 1350 . 1 1 212 212 VAL N N 15 130.383 . . 1 . . . . A 211 VAL N . 25488 1 1351 . 1 1 213 213 MET H H 1 7.741 . . 1 . . . . A 212 MET H . 25488 1 1352 . 1 1 213 213 MET N N 15 113.319 . . 1 . . . . A 212 MET N . 25488 1 1353 . 1 1 214 214 TYR H H 1 7.899 . . 1 . . . . A 213 TYR H . 25488 1 1354 . 1 1 214 214 TYR HB2 H 1 3.816 . . 2 . . . . A 213 TYR HB2 . 25488 1 1355 . 1 1 214 214 TYR HB3 H 1 2.956 . . 2 . . . . A 213 TYR HB3 . 25488 1 1356 . 1 1 214 214 TYR HD1 H 1 7.361 . . 1 . . . . A 213 TYR HD1 . 25488 1 1357 . 1 1 214 214 TYR HD2 H 1 7.361 . . 1 . . . . A 213 TYR HD2 . 25488 1 1358 . 1 1 214 214 TYR HE1 H 1 6.851 . . 1 . . . . A 213 TYR HE1 . 25488 1 1359 . 1 1 214 214 TYR HE2 H 1 6.851 . . 1 . . . . A 213 TYR HE2 . 25488 1 1360 . 1 1 214 214 TYR N N 15 130.006 . . 1 . . . . A 213 TYR N . 25488 1 1361 . 1 1 215 215 PRO HG2 H 1 1.617 . . 1 . . . . A 214 PRO HG2 . 25488 1 1362 . 1 1 215 215 PRO HG3 H 1 1.617 . . 1 . . . . A 214 PRO HG3 . 25488 1 1363 . 1 1 215 215 PRO HD2 H 1 2.860 . . 1 . . . . A 214 PRO HD2 . 25488 1 1364 . 1 1 215 215 PRO HD3 H 1 2.860 . . 1 . . . . A 214 PRO HD3 . 25488 1 1365 . 1 1 216 216 THR H H 1 6.402 . . 1 . . . . A 215 THR H . 25488 1 1366 . 1 1 216 216 THR HA H 1 4.404 . . 1 . . . . A 215 THR HA . 25488 1 1367 . 1 1 216 216 THR HB H 1 4.404 . . 1 . . . . A 215 THR HB . 25488 1 1368 . 1 1 216 216 THR HG21 H 1 1.194 . . 1 . . . . A 215 THR HG21 . 25488 1 1369 . 1 1 216 216 THR HG22 H 1 1.194 . . 1 . . . . A 215 THR HG22 . 25488 1 1370 . 1 1 216 216 THR HG23 H 1 1.194 . . 1 . . . . A 215 THR HG23 . 25488 1 1371 . 1 1 216 216 THR N N 15 104.747 . . 1 . . . . A 215 THR N . 25488 1 1372 . 1 1 217 217 TYR H H 1 8.341 . . 1 . . . . A 216 TYR H . 25488 1 1373 . 1 1 217 217 TYR N N 15 124.699 . . 1 . . . . A 216 TYR N . 25488 1 1374 . 1 1 218 218 GLY H H 1 7.685 . . 1 . . . . A 217 GLY H . 25488 1 1375 . 1 1 218 218 GLY HA3 H 1 3.980 . . 1 . . . . A 217 GLY HA3 . 25488 1 1376 . 1 1 218 218 GLY N N 15 116.288 . . 1 . . . . A 217 GLY N . 25488 1 1377 . 1 1 219 219 ASN H H 1 8.221 . . 1 . . . . A 218 ASN H . 25488 1 1378 . 1 1 219 219 ASN HA H 1 4.620 . . 1 . . . . A 218 ASN HA . 25488 1 1379 . 1 1 219 219 ASN N N 15 119.920 . . 1 . . . . A 218 ASN N . 25488 1 1380 . 1 1 220 220 GLY H H 1 8.072 . . 1 . . . . A 219 GLY H . 25488 1 1381 . 1 1 220 220 GLY HA2 H 1 3.743 . . 1 . . . . A 219 GLY HA2 . 25488 1 1382 . 1 1 220 220 GLY N N 15 109.601 . . 1 . . . . A 219 GLY N . 25488 1 1383 . 1 1 221 221 ASP H H 1 8.280 . . 1 . . . . A 220 ASP H . 25488 1 1384 . 1 1 221 221 ASP N N 15 123.006 . . 1 . . . . A 220 ASP N . 25488 1 1385 . 1 1 223 223 GLN H H 1 8.215 . . 1 . . . . A 222 GLN H . 25488 1 1386 . 1 1 223 223 GLN N N 15 116.642 . . 1 . . . . A 222 GLN N . 25488 1 1387 . 1 1 224 224 ASN H H 1 7.970 . . 1 . . . . A 223 ASN H . 25488 1 1388 . 1 1 224 224 ASN N N 15 118.361 . . 1 . . . . A 223 ASN N . 25488 1 1389 . 1 1 225 225 PHE HB2 H 1 3.123 . . 1 . . . . A 224 PHE HB2 . 25488 1 1390 . 1 1 225 225 PHE HE1 H 1 7.138 . . 1 . . . . A 224 PHE HE1 . 25488 1 1391 . 1 1 225 225 PHE HE2 H 1 7.138 . . 1 . . . . A 224 PHE HE2 . 25488 1 1392 . 1 1 226 226 LYS H H 1 7.656 . . 1 . . . . A 225 LYS H . 25488 1 1393 . 1 1 226 226 LYS HA H 1 4.416 . . 1 . . . . A 225 LYS HA . 25488 1 1394 . 1 1 226 226 LYS HB2 H 1 1.830 . . 1 . . . . A 225 LYS HB2 . 25488 1 1395 . 1 1 226 226 LYS HB3 H 1 1.830 . . 1 . . . . A 225 LYS HB3 . 25488 1 1396 . 1 1 226 226 LYS HG2 H 1 1.208 . . 1 . . . . A 225 LYS HG2 . 25488 1 1397 . 1 1 226 226 LYS HG3 H 1 1.208 . . 1 . . . . A 225 LYS HG3 . 25488 1 1398 . 1 1 226 226 LYS N N 15 122.215 . . 1 . . . . A 225 LYS N . 25488 1 1399 . 1 1 227 227 LEU H H 1 7.984 . . 1 . . . . A 226 LEU H . 25488 1 1400 . 1 1 227 227 LEU HA H 1 4.088 . . 1 . . . . A 226 LEU HA . 25488 1 1401 . 1 1 227 227 LEU HB2 H 1 1.531 . . 2 . . . . A 226 LEU HB2 . 25488 1 1402 . 1 1 227 227 LEU HB3 H 1 1.286 . . 2 . . . . A 226 LEU HB3 . 25488 1 1403 . 1 1 227 227 LEU HD11 H 1 0.241 . . 1 . . . . A 226 LEU HD11 . 25488 1 1404 . 1 1 227 227 LEU HD12 H 1 0.241 . . 1 . . . . A 226 LEU HD12 . 25488 1 1405 . 1 1 227 227 LEU HD13 H 1 0.241 . . 1 . . . . A 226 LEU HD13 . 25488 1 1406 . 1 1 227 227 LEU HD21 H 1 -0.372 . . 1 . . . . A 226 LEU HD21 . 25488 1 1407 . 1 1 227 227 LEU HD22 H 1 -0.372 . . 1 . . . . A 226 LEU HD22 . 25488 1 1408 . 1 1 227 227 LEU HD23 H 1 -0.372 . . 1 . . . . A 226 LEU HD23 . 25488 1 1409 . 1 1 227 227 LEU CD1 C 13 25.677 . . 1 . . . . A 226 LEU CD1 . 25488 1 1410 . 1 1 227 227 LEU CD2 C 13 20.343 . . 1 . . . . A 226 LEU CD2 . 25488 1 1411 . 1 1 227 227 LEU N N 15 119.165 . . 1 . . . . A 226 LEU N . 25488 1 1412 . 1 1 228 228 SER H H 1 9.646 . . 1 . . . . A 227 SER H . 25488 1 1413 . 1 1 228 228 SER HA H 1 4.676 . . 1 . . . . A 227 SER HA . 25488 1 1414 . 1 1 228 228 SER N N 15 120.520 . . 1 . . . . A 227 SER N . 25488 1 1415 . 1 1 229 229 GLN HA H 1 4.674 . . 1 . . . . A 228 GLN HA . 25488 1 1416 . 1 1 230 230 ASP H H 1 8.113 . . 1 . . . . A 229 ASP H . 25488 1 1417 . 1 1 230 230 ASP HA H 1 4.374 . . 1 . . . . A 229 ASP HA . 25488 1 1418 . 1 1 231 231 ASP H H 1 7.397 . . 1 . . . . A 230 ASP H . 25488 1 1419 . 1 1 231 231 ASP HA H 1 4.338 . . 1 . . . . A 230 ASP HA . 25488 1 1420 . 1 1 231 231 ASP HB2 H 1 2.806 . . 2 . . . . A 230 ASP HB2 . 25488 1 1421 . 1 1 231 231 ASP HB3 H 1 2.448 . . 2 . . . . A 230 ASP HB3 . 25488 1 1422 . 1 1 231 231 ASP N N 15 119.878 . . 1 . . . . A 230 ASP N . 25488 1 1423 . 1 1 232 232 ILE H H 1 8.100 . . 1 . . . . A 231 ILE H . 25488 1 1424 . 1 1 232 232 ILE HA H 1 3.655 . . 1 . . . . A 231 ILE HA . 25488 1 1425 . 1 1 232 232 ILE HB H 1 1.660 . . 1 . . . . A 231 ILE HB . 25488 1 1426 . 1 1 232 232 ILE HG12 H 1 0.685 . . 1 . . . . A 231 ILE HG12 . 25488 1 1427 . 1 1 232 232 ILE HG13 H 1 0.685 . . 1 . . . . A 231 ILE HG13 . 25488 1 1428 . 1 1 232 232 ILE HG21 H 1 0.830 . . 1 . . . . A 231 ILE HG21 . 25488 1 1429 . 1 1 232 232 ILE HG22 H 1 0.830 . . 1 . . . . A 231 ILE HG22 . 25488 1 1430 . 1 1 232 232 ILE HG23 H 1 0.830 . . 1 . . . . A 231 ILE HG23 . 25488 1 1431 . 1 1 232 232 ILE HD11 H 1 0.698 . . 1 . . . . A 231 ILE HD11 . 25488 1 1432 . 1 1 232 232 ILE HD12 H 1 0.698 . . 1 . . . . A 231 ILE HD12 . 25488 1 1433 . 1 1 232 232 ILE HD13 H 1 0.698 . . 1 . . . . A 231 ILE HD13 . 25488 1 1434 . 1 1 232 232 ILE CD1 C 13 13.639 . . 1 . . . . A 231 ILE CD1 . 25488 1 1435 . 1 1 232 232 ILE N N 15 120.389 . . 1 . . . . A 231 ILE N . 25488 1 1436 . 1 1 233 233 LYS H H 1 8.581 . . 1 . . . . A 232 LYS H . 25488 1 1437 . 1 1 233 233 LYS HA H 1 4.095 . . 1 . . . . A 232 LYS HA . 25488 1 1438 . 1 1 233 233 LYS HB2 H 1 1.910 . . 1 . . . . A 232 LYS HB2 . 25488 1 1439 . 1 1 233 233 LYS HG2 H 1 1.666 . . 2 . . . . A 232 LYS HG2 . 25488 1 1440 . 1 1 233 233 LYS HG3 H 1 1.504 . . 2 . . . . A 232 LYS HG3 . 25488 1 1441 . 1 1 233 233 LYS N N 15 119.084 . . 1 . . . . A 232 LYS N . 25488 1 1442 . 1 1 234 234 GLY H H 1 8.061 . . 1 . . . . A 233 GLY H . 25488 1 1443 . 1 1 234 234 GLY HA2 H 1 3.904 . . 1 . . . . A 233 GLY HA2 . 25488 1 1444 . 1 1 234 234 GLY HA3 H 1 3.904 . . 1 . . . . A 233 GLY HA3 . 25488 1 1445 . 1 1 234 234 GLY N N 15 106.424 . . 1 . . . . A 233 GLY N . 25488 1 1446 . 1 1 235 235 ILE H H 1 8.517 . . 1 . . . . A 234 ILE H . 25488 1 1447 . 1 1 235 235 ILE HB H 1 2.520 . . 1 . . . . A 234 ILE HB . 25488 1 1448 . 1 1 235 235 ILE HG12 H 1 1.643 . . 2 . . . . A 234 ILE HG12 . 25488 1 1449 . 1 1 235 235 ILE HG13 H 1 2.046 . . 2 . . . . A 234 ILE HG13 . 25488 1 1450 . 1 1 235 235 ILE HG21 H 1 1.626 . . 1 . . . . A 234 ILE HG21 . 25488 1 1451 . 1 1 235 235 ILE HG22 H 1 1.626 . . 1 . . . . A 234 ILE HG22 . 25488 1 1452 . 1 1 235 235 ILE HG23 H 1 1.626 . . 1 . . . . A 234 ILE HG23 . 25488 1 1453 . 1 1 235 235 ILE HD11 H 1 0.886 . . 1 . . . . A 234 ILE HD11 . 25488 1 1454 . 1 1 235 235 ILE HD12 H 1 0.886 . . 1 . . . . A 234 ILE HD12 . 25488 1 1455 . 1 1 235 235 ILE HD13 H 1 0.886 . . 1 . . . . A 234 ILE HD13 . 25488 1 1456 . 1 1 235 235 ILE CD1 C 13 15.292 . . 1 . . . . A 234 ILE CD1 . 25488 1 1457 . 1 1 235 235 ILE N N 15 125.166 . . 1 . . . . A 234 ILE N . 25488 1 1458 . 1 1 236 236 GLN H H 1 8.291 . . 1 . . . . A 235 GLN H . 25488 1 1459 . 1 1 236 236 GLN HA H 1 4.381 . . 1 . . . . A 235 GLN HA . 25488 1 1460 . 1 1 236 236 GLN HG2 H 1 2.859 . . 2 . . . . A 235 GLN HG2 . 25488 1 1461 . 1 1 236 236 GLN HG3 H 1 2.574 . . 2 . . . . A 235 GLN HG3 . 25488 1 1462 . 1 1 236 236 GLN N N 15 122.969 . . 1 . . . . A 235 GLN N . 25488 1 1463 . 1 1 237 237 LYS H H 1 8.035 . . 1 . . . . A 236 LYS H . 25488 1 1464 . 1 1 237 237 LYS HB2 H 1 2.017 . . 1 . . . . A 236 LYS HB2 . 25488 1 1465 . 1 1 237 237 LYS HB3 H 1 2.017 . . 1 . . . . A 236 LYS HB3 . 25488 1 1466 . 1 1 237 237 LYS HG2 H 1 1.595 . . 1 . . . . A 236 LYS HG2 . 25488 1 1467 . 1 1 237 237 LYS HG3 H 1 1.595 . . 1 . . . . A 236 LYS HG3 . 25488 1 1468 . 1 1 237 237 LYS N N 15 123.770 . . 1 . . . . A 236 LYS N . 25488 1 1469 . 1 1 238 238 LEU H H 1 6.886 . . 1 . . . . A 237 LEU H . 25488 1 1470 . 1 1 238 238 LEU HA H 1 3.959 . . 1 . . . . A 237 LEU HA . 25488 1 1471 . 1 1 238 238 LEU HB3 H 1 0.643 . . 1 . . . . A 237 LEU HB3 . 25488 1 1472 . 1 1 238 238 LEU HG H 1 1.592 . . 1 . . . . A 237 LEU HG . 25488 1 1473 . 1 1 238 238 LEU HD11 H 1 0.829 . . 1 . . . . A 237 LEU HD11 . 25488 1 1474 . 1 1 238 238 LEU HD12 H 1 0.829 . . 1 . . . . A 237 LEU HD12 . 25488 1 1475 . 1 1 238 238 LEU HD13 H 1 0.829 . . 1 . . . . A 237 LEU HD13 . 25488 1 1476 . 1 1 238 238 LEU HD21 H 1 0.673 . . 1 . . . . A 237 LEU HD21 . 25488 1 1477 . 1 1 238 238 LEU HD22 H 1 0.673 . . 1 . . . . A 237 LEU HD22 . 25488 1 1478 . 1 1 238 238 LEU HD23 H 1 0.673 . . 1 . . . . A 237 LEU HD23 . 25488 1 1479 . 1 1 238 238 LEU CD1 C 13 25.017 . . 1 . . . . A 237 LEU CD1 . 25488 1 1480 . 1 1 238 238 LEU CD2 C 13 22.824 . . 1 . . . . A 237 LEU CD2 . 25488 1 1481 . 1 1 238 238 LEU N N 15 116.854 . . 1 . . . . A 237 LEU N . 25488 1 1482 . 1 1 239 239 TYR H H 1 7.459 . . 1 . . . . A 238 TYR H . 25488 1 1483 . 1 1 239 239 TYR HA H 1 4.626 . . 1 . . . . A 238 TYR HA . 25488 1 1484 . 1 1 239 239 TYR HB2 H 1 3.328 . . 2 . . . . A 238 TYR HB2 . 25488 1 1485 . 1 1 239 239 TYR HB3 H 1 2.683 . . 2 . . . . A 238 TYR HB3 . 25488 1 1486 . 1 1 239 239 TYR HD1 H 1 7.367 . . 1 . . . . A 238 TYR HD1 . 25488 1 1487 . 1 1 239 239 TYR HD2 H 1 7.367 . . 1 . . . . A 238 TYR HD2 . 25488 1 1488 . 1 1 239 239 TYR N N 15 112.132 . . 1 . . . . A 238 TYR N . 25488 1 1489 . 1 1 240 240 GLY H H 1 8.442 . . 1 . . . . A 239 GLY H . 25488 1 1490 . 1 1 240 240 GLY HA2 H 1 4.358 . . 2 . . . . A 239 GLY HA2 . 25488 1 1491 . 1 1 240 240 GLY HA3 H 1 3.813 . . 2 . . . . A 239 GLY HA3 . 25488 1 1492 . 1 1 240 240 GLY N N 15 110.898 . . 1 . . . . A 239 GLY N . 25488 1 1493 . 1 1 241 241 LYS H H 1 7.865 . . 1 . . . . A 240 LYS H . 25488 1 1494 . 1 1 241 241 LYS HA H 1 4.804 . . 1 . . . . A 240 LYS HA . 25488 1 1495 . 1 1 241 241 LYS HG2 H 1 1.309 . . 1 . . . . A 240 LYS HG2 . 25488 1 1496 . 1 1 241 241 LYS HG3 H 1 1.309 . . 1 . . . . A 240 LYS HG3 . 25488 1 1497 . 1 1 241 241 LYS N N 15 114.400 . . 1 . . . . A 240 LYS N . 25488 1 1498 . 1 1 242 242 ARG H H 1 7.760 . . 1 . . . . A 241 ARG H . 25488 1 1499 . 1 1 242 242 ARG HB2 H 1 1.415 . . 2 . . . . A 241 ARG HB2 . 25488 1 1500 . 1 1 242 242 ARG HB3 H 1 1.653 . . 2 . . . . A 241 ARG HB3 . 25488 1 1501 . 1 1 242 242 ARG N N 15 123.851 . . 1 . . . . A 241 ARG N . 25488 1 1502 . 1 1 243 243 SER H H 1 9.158 . . 1 . . . . A 242 SER H . 25488 1 1503 . 1 1 243 243 SER N N 15 135.647 . . 1 . . . . A 242 SER N . 25488 1 stop_ save_